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

C25H20F2N6O — CID 166870957

IUPAC5,24-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
SMILESCc1cnc2nc1Nc1cccc(c1)CCNC(=O)c1ccc(cc1F)-c1cnc(F)c(c1)N2
InChIInChI=1S/C25H20F2N6O/c1-14-12-30-25-32-21-11-17(13-29-22(21)27)16-5-6-19(20(26)10-16)24(34)28-8-7-15-3-2-4-18(9-15)31-23(14)33-25/h2-6,9-13H,7-8H2,1H3,(H,28,34)(H2,30,31,32,33)
InChIKeyMNTQEFDZVQTQOS-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.90
Rot. Bonds

About 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

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 (PubChem CID 166870957) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,24-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
PubChem CID166870957
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name5,24-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
SMILESCc1cnc2nc1Nc1cccc(c1)CCNC(=O)c1ccc(cc1F)-c1cnc(F)c(c1)N2
InChIInChI=1S/C25H20F2N6O/c1-14-12-30-25-32-21-11-17(13-29-22(21)27)16-5-6-19(20(26)10-16)24(34)28-8-7-15-3-2-4-18(9-15)31-23(14)33-25/h2-6,9-13H,7-8H2,1H3,(H,28,34)(H2,30,31,32,33)
InChIKeyMNTQEFDZVQTQOS-UHFFFAOYSA-N
XLogP4.90
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one
CID 168776511
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-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
CID 168776505
20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one
CID 177381405
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
16-(methylamino)-2,10,14,15,18-pentazatetracyclo[10.5.2.13,7.015,19]icosa-1(18),3,5,7(20),12(19),13,16-heptaen-11-one
CID 155153566
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
6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 70291894
N-(6-methyl-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)-2-pyridin-2-ylacetamide
CID 70954810
(3R)-1-N-cyclopentyl-3-N-(6-methyl-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)pyrrolidine-1,3-dicarboxamide
CID 70954689
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
2-(1-acetylpiperidin-4-yl)-N-(6-methyl-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)acetamide
CID 70954715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc2nc1Nc1cccc(c1)CCNC(=O)c1ccc(cc1F)-c1cnc(F)c(c1)N2.
What is the InChIKey of 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?
The InChIKey is MNTQEFDZVQTQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O/c1-14-12-30-25-32-21-11-17(13-29-22(21)27)16-5-6-19(20(26)10-16)24(34)28-8-7-15-3-2-4-18(9-15)31-23(14)33-25/h2-6,9-13H,7-8H2,1H3,(H,28,34)(H2,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 458.47 g/mol, XLogP of 4.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166870957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).