8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one

C123H103FN20O8 — CID 162066580

About 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one

8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 162066580) has the molecular formula C123H103FN20O8 and a molecular weight of 2008.31 g/mol. Its IUPAC name is 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

• Compound Name: 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one
• PubChem CID: 162066580
• Molecular Formula: C123H103FN20O8
• Molecular Weight: 2008.31 g/mol
• Exact Mass: 2006.83
• IUPAC Name: 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one
• SMILES: CC1CCn2c(nc3cc(C#Cc4ccccn4)ccc3c2=O)C1.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC1CCCCN21.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC1CCCN21.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC(F)CC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC(O)CC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC[C@H]1COC[C@H]1C2
• InChI: InChI=1S/C22H19N3O2.C21H18N4O.C20H16FN3O.C20H16N4O.C20H17N3O2.C20H17N3O/c26-22-19-7-5-15(4-6-18-3-1-2-9-23-18)11-20(19)24-21-12-17-14-27-13-16(17)8-10-25(21)22;26-20-18-10-8-15(7-9-16-5-1-3-11-22-16)13-19(18)23-21-24-12-4-2-6-17(24)14-25(20)21;21-15-6-9-19-23-18-13-14(4-7-16-3-1-2-11-22-16)5-8-17(18)20(25)24(19)12-10-15;25-19-17-9-7-14(6-8-15-4-1-2-10-21-15)12-18(17)22-20-23-11-3-5-16(23)13-24(19)20;24-16-7-9-19-22-18-13-14(4-6-15-3-1-2-11-21-15)5-8-17(18)20(25)23(19)12-10-16;1-14-9-11-23-19(12-14)22-18-13-15(6-8-17(18)20(23)24)5-7-16-4-2-3-10-21-16/h1-3,5,7,9,11,16-17H,8,10,12-14H2;1,3,5,8,10-11,13,17H,2,4,6,12,14H2;1-3,5,8,11,13,15H,6,9-10,12H2;1-2,4,7,9-10,12,16H,3,5,11,13H2;1-3,5,8,11,13,16,24H,7,9-10,12H2;2-4,6,8,10,13-14H,9,11-12H2,1H3/t16-,17+;;;;;/m0...../s1
• InChIKey: ZANPCRCOIJYPOA-AACYXNFTSA-N
• XLogP: 14.67
• TPSA: 322.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.31
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one?

The IUPAC name of 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one (CID 162066580) is 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one.

What is the SMILES notation for 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one?

The canonical SMILES for 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one is CC1CCn2c(nc3cc(C#Cc4ccccn4)ccc3c2=O)C1.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC1CCCCN21.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC1CCCN21.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC(F)CC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC(O)CC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC[C@H]1COC[C@H]1C2.

What is the InChIKey of 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one?

The InChIKey is ZANPCRCOIJYPOA-AACYXNFTSA-N. The full InChI is InChI=1S/C22H19N3O2.C21H18N4O.C20H16FN3O.C20H16N4O.C20H17N3O2.C20H17N3O/c26-22-19-7-5-15(4-6-18-3-1-2-9-23-18)11-20(19)24-21-12-17-14-27-13-16(17)8-10-25(21)22;26-20-18-10-8-15(7-9-16-5-1-3-11-22-16)13-19(18)23-21-24-12-4-2-6-17(24)14-25(20)21;21-15-6-9-19-23-18-13-14(4-7-16-3-1-2-11-22-16)5-8-17(18)20(25)24(19)12-10-15;25-19-17-9-7-14(6-8-15-4-1-2-10-21-15)12-18(17)22-20-23-11-3-5-16(23)13-24(19)20;24-16-7-9-19-22-18-13-14(4-6-15-3-1-2-11-21-15)5-8-17(18)20(25)23(19)12-10-16;1-14-9-11-23-19(12-14)22-18-13-15(6-8-17(18)20(23)24)5-7-16-4-2-3-10-21-16/h1-3,5,7,9,11,16-17H,8,10,12-14H2;1,3,5,8,10-11,13,17H,2,4,6,12,14H2;1-3,5,8,11,13,15H,6,9-10,12H2;1-2,4,7,9-10,12,16H,3,5,11,13H2;1-3,5,8,11,13,16,24H,7,9-10,12H2;2-4,6,8,10,13-14H,9,11-12H2,1H3/t16-,17+;;;;;/m0...../s1.

What are the key properties of 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one?

8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 2008.31 g/mol, XLogP of 14.67, 0 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;8-hydroxy-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one;(3S,7R)-15-(2-pyridin-2-ylethynyl)-5-oxa-10,18-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),12(17),13,15-tetraen-11-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one;6-(2-pyridin-2-ylethynyl)-1,9,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 162066580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).