29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione

C26H26FN7O4 — CID 71715460

IUPAC29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione
SMILESCC12Oc3ccc(cc3NC1=O)Nc1nc(ncc1F)Nc1cccc(c1)CCC(=O)NCCCNC2=O
InChIInChI=1S/C26H26FN7O4/c1-26-23(36)29-11-3-10-28-21(35)9-6-15-4-2-5-16(12-15)32-25-30-14-18(27)22(34-25)31-17-7-8-20(38-26)19(13-17)33-24(26)37/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,28,35)(H,29,36)(H,33,37)(H2,30,31,32,34)
InChIKeyMKPMVBADCCMJLO-UHFFFAOYSA-N
MW519.54 g/mol
LogP2.76
Rot. Bonds

About 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione

29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione (PubChem CID 71715460) has the molecular formula C26H26FN7O4 and a molecular weight of 519.54 g/mol. Its IUPAC name is 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione.

Molecular Properties

Compound Name29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione
PubChem CID71715460
Molecular FormulaC26H26FN7O4
Molecular Weight519.54 g/mol
Exact Mass519.20
IUPAC Name29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione
SMILESCC12Oc3ccc(cc3NC1=O)Nc1nc(ncc1F)Nc1cccc(c1)CCC(=O)NCCCNC2=O
InChIInChI=1S/C26H26FN7O4/c1-26-23(36)29-11-3-10-28-21(35)9-6-15-4-2-5-16(12-15)32-25-30-14-18(27)22(34-25)31-17-7-8-20(38-26)19(13-17)33-24(26)37/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,28,35)(H,29,36)(H,33,37)(H2,30,31,32,34)
InChIKeyMKPMVBADCCMJLO-UHFFFAOYSA-N
XLogP2.76
TPSA146.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione with MolForge

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Related Compounds

31-fluoro-10-methyl-21,21-dioxo-34-oxa-21λ6-thia-8,12,20,27,29,32-hexazapentacyclo[26.3.1.13,7.16,10.122,26]pentatriaconta-1(32),3(35),4,6,22,24,26(33),28,30-nonaene-9,11,17-trione
CID 160639598
23-fluoro-10-methyl-26-oxa-2,21,24-triazapentacyclo[18.3.1.13,7.16,10.114,18]heptacosa-1(24),3(27),4,6,14(25),15,17,20,22-nonaene-9,11-dione
CID 157304805
6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)
CID 87195890
5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one
CID 166870936
5,7,15,19,21,26-hexazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-14-one
CID 10044068
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321
5,24-difluoro-11-methyl-4,7,9,13,21,29-hexazapentacyclo[21.2.2.12,6.18,12.114,18]triaconta-1(25),2(30),3,5,8,10,12(29),14,16,18(28),23,26-dodecaen-22-one
CID 166870957
17-chloro-19-oxa-1,8,12,14,23,27,34-heptazapentacyclo[25.2.2.215,18.13,7.19,13]pentatriaconta-3(35),4,6,9(34),10,12,15,17,32-nonaen-24-one
CID 59375806
(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine
CID 143884716
6-chloro-2,4,8,14,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaene;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162074020
(3R,4R,6S,25S)-22-fluoro-11-oxo-2,10,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13(24),14,16,19,21-hexaene-25-carboxamide
CID 45279599
6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)
CID 86636279

Frequently Asked Questions

What is the IUPAC name of 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione?
The IUPAC name of 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione (CID 71715460) is 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione.
What is the SMILES notation for 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione?
The canonical SMILES for 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione is CC12Oc3ccc(cc3NC1=O)Nc1nc(ncc1F)Nc1cccc(c1)CCC(=O)NCCCNC2=O.
What is the InChIKey of 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione?
The InChIKey is MKPMVBADCCMJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O4/c1-26-23(36)29-11-3-10-28-21(35)9-6-15-4-2-5-16(12-15)32-25-30-14-18(27)22(34-25)31-17-7-8-20(38-26)19(13-17)33-24(26)37/h2,4-5,7-8,12-14H,3,6,9-11H2,1H3,(H,28,35)(H,29,36)(H,33,37)(H2,30,31,32,34).
What are the key properties of 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione?
29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione has a molecular weight of 519.54 g/mol, XLogP of 2.76, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 29-fluoro-10-methyl-32-oxa-2,8,12,16,25,27,30-heptazapentacyclo[24.3.1.13,7.16,10.120,24]tritriaconta-1(30),3(33),4,6,20(31),21,23,26,28-nonaene-9,11,17-trione is sourced from PubChem (CID 71715460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).