14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C141H145F6N31O14 — CID 161388041

IUPAC14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCN1CC=C(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.CN1CCC(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.CN1CCN(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.O=C1Nc2cccc(n2)-c2nccn2CCCCOc2cc(F)c(N3CC4CC(C3)O4)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCCOc2cc(F)c(N3CCOCC3)cc21.[C-]#[N+]c1cc2c(cc1F)OCCCCn1ccnc1-c1cccc(n1)NC2=O
InChIInChI=1S/C25H28FN5O2.C25H26FN5O2.C24H27FN6O2.C24H24FN5O3.C23H24FN5O3.C20H16FN5O2/c2*1-30-11-7-17(8-12-30)18-15-19-22(16-20(18)26)33-14-3-2-10-31-13-9-27-24(31)21-5-4-6-23(28-21)29-25(19)32;1-29-10-12-30(13-11-29)20-15-17-21(16-18(20)25)33-14-3-2-8-31-9-7-26-23(31)19-5-4-6-22(27-19)28-24(17)32;25-18-12-21-17(11-20(18)30-13-15-10-16(14-30)33-15)24(31)28-22-5-3-4-19(27-22)23-26-6-8-29(23)7-1-2-9-32-21;24-17-15-20-16(14-19(17)28-9-12-31-13-10-28)23(30)27-21-5-3-4-18(26-21)22-25-6-8-29(22)7-1-2-11-32-20;1-22-16-11-13-17(12-14(16)21)28-10-3-2-8-26-9-7-23-19(26)15-5-4-6-18(24-15)25-20(13)27/h4-6,9,13,15-17H,2-3,7-8,10-12,14H2,1H3,(H,28,29,32);4-7,9,13,15-16H,2-3,8,10-12,14H2,1H3,(H,28,29,32);4-7,9,15-16H,2-3,8,10-14H2,1H3,(H,27,28,32);3-6,8,11-12,15-16H,1-2,7,9-10,13-14H2,(H,27,28,31);3-6,8,14-15H,1-2,7,9-13H2,(H,26,27,30);4-7,9,11-12H,2-3,8,10H2,(H,24,25,27)
InChIKeyVSPPOALNWBADPS-UHFFFAOYSA-N
MW2611.90 g/mol
LogP22.70
Rot. Bonds5

About 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 161388041) has the molecular formula C141H145F6N31O14 and a molecular weight of 2611.90 g/mol. Its IUPAC name is 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID161388041
Molecular FormulaC141H145F6N31O14
Molecular Weight2611.90 g/mol
Exact Mass2610.15
IUPAC Name14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCN1CC=C(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.CN1CCC(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.CN1CCN(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.O=C1Nc2cccc(n2)-c2nccn2CCCCOc2cc(F)c(N3CC4CC(C3)O4)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCCOc2cc(F)c(N3CCOCC3)cc21.[C-]#[N+]c1cc2c(cc1F)OCCCCn1ccnc1-c1cccc(n1)NC2=O
InChIInChI=1S/C25H28FN5O2.C25H26FN5O2.C24H27FN6O2.C24H24FN5O3.C23H24FN5O3.C20H16FN5O2/c2*1-30-11-7-17(8-12-30)18-15-19-22(16-20(18)26)33-14-3-2-10-31-13-9-27-24(31)21-5-4-6-23(28-21)29-25(19)32;1-29-10-12-30(13-11-29)20-15-17-21(16-18(20)25)33-14-3-2-8-31-9-7-26-23(31)19-5-4-6-22(27-19)28-24(17)32;25-18-12-21-17(11-20(18)30-13-15-10-16(14-30)33-15)24(31)28-22-5-3-4-19(27-22)23-26-6-8-29(23)7-1-2-9-32-21;24-17-15-20-16(14-19(17)28-9-12-31-13-10-28)23(30)27-21-5-3-4-18(26-21)22-25-6-8-29(22)7-1-2-11-32-20;1-22-16-11-13-17(12-14(16)21)28-10-3-2-8-26-9-7-23-19(26)15-5-4-6-18(24-15)25-20(13)27/h4-6,9,13,15-17H,2-3,7-8,10-12,14H2,1H3,(H,28,29,32);4-7,9,13,15-16H,2-3,8,10-12,14H2,1H3,(H,28,29,32);4-7,9,15-16H,2-3,8,10-14H2,1H3,(H,27,28,32);3-6,8,11-12,15-16H,1-2,7,9-10,13-14H2,(H,27,28,31);3-6,8,14-15H,1-2,7,9-13H2,(H,26,27,30);4-7,9,11-12H,2-3,8,10H2,(H,24,25,27)
InChIKeyVSPPOALNWBADPS-UHFFFAOYSA-N
XLogP22.70
TPSA456.50 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds5
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002611.90
LogP ≤ 522.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 161388041) is 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is CN1CC=C(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.CN1CCC(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.CN1CCN(c2cc3c(cc2F)OCCCCn2ccnc2-c2cccc(n2)NC3=O)CC1.O=C1Nc2cccc(n2)-c2nccn2CCCCOc2cc(F)c(N3CC4CC(C3)O4)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCCOc2cc(F)c(N3CCOCC3)cc21.[C-]#[N+]c1cc2c(cc1F)OCCCCn1ccnc1-c1cccc(n1)NC2=O.
What is the InChIKey of 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is VSPPOALNWBADPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2.C25H26FN5O2.C24H27FN6O2.C24H24FN5O3.C23H24FN5O3.C20H16FN5O2/c2*1-30-11-7-17(8-12-30)18-15-19-22(16-20(18)26)33-14-3-2-10-31-13-9-27-24(31)21-5-4-6-23(28-21)29-25(19)32;1-29-10-12-30(13-11-29)20-15-17-21(16-18(20)25)33-14-3-2-8-31-9-7-26-23(31)19-5-4-6-22(27-19)28-24(17)32;25-18-12-21-17(11-20(18)30-13-15-10-16(14-30)33-15)24(31)28-22-5-3-4-19(27-22)23-26-6-8-29(23)7-1-2-9-32-21;24-17-15-20-16(14-19(17)28-9-12-31-13-10-28)23(30)27-21-5-3-4-18(26-21)22-25-6-8-29(22)7-1-2-11-32-20;1-22-16-11-13-17(12-14(16)21)28-10-3-2-8-26-9-7-23-19(26)15-5-4-6-18(24-15)25-20(13)27/h4-6,9,13,15-17H,2-3,7-8,10-12,14H2,1H3,(H,28,29,32);4-7,9,13,15-16H,2-3,8,10-12,14H2,1H3,(H,28,29,32);4-7,9,15-16H,2-3,8,10-14H2,1H3,(H,27,28,32);3-6,8,11-12,15-16H,1-2,7,9-10,13-14H2,(H,27,28,31);3-6,8,14-15H,1-2,7,9-13H2,(H,26,27,30);4-7,9,11-12H,2-3,8,10H2,(H,24,25,27).
What are the key properties of 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 2611.90 g/mol, XLogP of 22.70, 5 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-15-isocyano-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(1-methylpiperidin-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-fluoro-15-morpholin-4-yl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 161388041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).