3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C124H104F4N14O10 — CID 158740159

About 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 158740159) has the molecular formula C124H104F4N14O10 and a molecular weight of 2026.28 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

• Compound Name: 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
• PubChem CID: 158740159
• Molecular Formula: C124H104F4N14O10
• Molecular Weight: 2026.28 g/mol
• Exact Mass: 2024.80
• IUPAC Name: 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
• SMILES: COC(C)c1nc2cc(C#Cc3cccc(F)c3)ccc2c(=O)n1C.COC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.COCC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n21.O=c1c2c(nc3cc(C#Cc4ccccn4)ccn13)CCCCC2.O=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCC(O)CC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCCCC2
• InChI: InChI=1S/C22H19FN2O2.2C21H17FN2O2.C20H17FN2O2.2C20H17N3O/c1-27-18-8-10-21-24-20-14-16(6-5-15-3-2-4-17(23)13-15)7-9-19(20)22(26)25(21)12-11-18;1-26-13-17-8-10-20-23-19-12-15(7-9-18(19)21(25)24(17)20)6-5-14-3-2-4-16(22)11-14;22-16-3-1-2-14(12-16)4-5-15-6-8-18-19(13-15)23-20-9-7-17(25)10-11-24(20)21(18)26;1-13(25-3)19-22-18-12-15(9-10-17(18)20(24)23(19)2)8-7-14-5-4-6-16(21)11-14;24-20-17-11-9-15(8-10-16-6-3-4-12-21-16)14-18(17)22-19-7-2-1-5-13-23(19)20;24-20-17-7-2-1-3-8-18(17)22-19-14-15(11-13-23(19)20)9-10-16-6-4-5-12-21-16/h2-4,7,9,13-14,18H,8,10-12H2,1H3;2-4,7,9,11-12,17H,8,10,13H2,1H3;1-3,6,8,12-13,17,25H,7,9-11H2;4-6,9-13H,1-3H3;3-4,6,9,11-12,14H,1-2,5,7,13H2;4-6,11-14H,1-3,7-8H2
• InChIKey: IMEPYVMOXLOWAS-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 282.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2026.28
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?

The IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 158740159) is 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

What is the SMILES notation for 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?

The canonical SMILES for 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is COC(C)c1nc2cc(C#Cc3cccc(F)c3)ccc2c(=O)n1C.COC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.COCC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n21.O=c1c2c(nc3cc(C#Cc4ccccn4)ccn13)CCCCC2.O=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCC(O)CC2.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCCCC2.

What is the InChIKey of 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?

The InChIKey is IMEPYVMOXLOWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2.2C21H17FN2O2.C20H17FN2O2.2C20H17N3O/c1-27-18-8-10-21-24-20-14-16(6-5-15-3-2-4-17(23)13-15)7-9-19(20)22(26)25(21)12-11-18;1-26-13-17-8-10-20-23-19-12-15(7-9-18(19)21(25)24(17)20)6-5-14-3-2-4-16(22)11-14;22-16-3-1-2-14(12-16)4-5-15-6-8-18-19(13-15)23-20-9-7-17(25)10-11-24(20)21(18)26;1-13(25-3)19-22-18-12-15(9-10-17(18)20(24)23(19)2)8-7-14-5-4-6-16(21)11-14;24-20-17-11-9-15(8-10-16-6-3-4-12-21-16)14-18(17)22-19-7-2-1-5-13-23(19)20;24-20-17-7-2-1-3-8-18(17)22-19-14-15(11-13-23(19)20)9-10-16-6-4-5-12-21-16/h2-4,7,9,13-14,18H,8,10-12H2,1H3;2-4,7,9,11-12,17H,8,10,13H2,1H3;1-3,6,8,12-13,17,25H,7,9-11H2;4-6,9-13H,1-3H3;3-4,6,9,11-12,14H,1-2,5,7,13H2;4-6,11-14H,1-3,7-8H2.

What are the key properties of 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?

3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 2026.28 g/mol, XLogP of 17.84, 5 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-fluorophenyl)ethynyl]-8-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;7-[2-(3-fluorophenyl)ethynyl]-2-(1-methoxyethyl)-3-methylquinazolin-4-one;6-[2-(3-fluorophenyl)ethynyl]-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;3-[2-(3-fluorophenyl)ethynyl]-8-methoxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one;3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 158740159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).