8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride

C109H122ClF5N12O13 — CID 159689533

About 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride

8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride (PubChem CID 159689533) has the molecular formula C109H122ClF5N12O13 and a molecular weight of 1939.70 g/mol. Its IUPAC name is 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride.

Molecular Properties

• Compound Name: 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride
• PubChem CID: 159689533
• Molecular Formula: C109H122ClF5N12O13
• Molecular Weight: 1939.70 g/mol
• Exact Mass: 1937.89
• IUPAC Name: 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride
• SMILES: C.C.CC(C)(C)OC(=O)NC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)C1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.CNC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.Cl.NC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.[2H]CF
• InChI: InChI=1S/C27H28FN3O3.C26H26FN3O3.C22H20FN3O.C21H18FN3O.C10H18O5.CH3F.2CH4.ClH/c1-27(2,3)34-26(33)30(4)21-11-13-24-29-23-17-19(9-8-18-6-5-7-20(28)16-18)10-12-22(23)25(32)31(24)15-14-21;1-26(2,3)33-25(32)28-20-10-12-23-29-22-16-18(8-7-17-5-4-6-19(27)15-17)9-11-21(22)24(31)30(23)14-13-20;1-24-18-8-10-21-25-20-14-16(6-5-15-3-2-4-17(23)13-15)7-9-19(20)22(27)26(21)12-11-18;22-16-3-1-2-14(12-16)4-5-15-6-8-18-19(13-15)24-20-9-7-17(23)10-11-25(20)21(18)26;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2;;;/h5-7,10,12,16-17,21H,11,13-15H2,1-4H3;4-6,9,11,15-16,20H,10,12-14H2,1-3H3,(H,28,32);2-4,7,9,13-14,18,24H,8,10-12H2,1H3;1-3,6,8,12-13,17H,7,9-11,23H2;1-6H3;1H3;2*1H4;1H/i;;;;;1D
• InChIKey: AKBNZKDFWGWSOR-MQTHTPQTSA-N
• XLogP: 19.28
• TPSA: 307.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 3
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.70
LogP ≤ 5	19.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride?

The IUPAC name of 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride (CID 159689533) is 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride.

What is the SMILES notation for 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride?

The canonical SMILES for 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride is C.C.CC(C)(C)OC(=O)NC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)C1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.CNC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.Cl.NC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2CC1.[2H]CF.

What is the InChIKey of 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride?

The InChIKey is AKBNZKDFWGWSOR-MQTHTPQTSA-N. The full InChI is InChI=1S/C27H28FN3O3.C26H26FN3O3.C22H20FN3O.C21H18FN3O.C10H18O5.CH3F.2CH4.ClH/c1-27(2,3)34-26(33)30(4)21-11-13-24-29-23-17-19(9-8-18-6-5-7-20(28)16-18)10-12-22(23)25(32)31(24)15-14-21;1-26(2,3)33-25(32)28-20-10-12-23-29-22-16-18(8-7-17-5-4-6-19(27)15-17)9-11-21(22)24(31)30(23)14-13-20;1-24-18-8-10-21-25-20-14-16(6-5-15-3-2-4-17(23)13-15)7-9-19(20)22(27)26(21)12-11-18;22-16-3-1-2-14(12-16)4-5-15-6-8-18-19(13-15)24-20-9-7-17(23)10-11-25(20)21(18)26;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2;;;/h5-7,10,12,16-17,21H,11,13-15H2,1-4H3;4-6,9,11,15-16,20H,10,12-14H2,1-3H3,(H,28,32);2-4,7,9,13-14,18,24H,8,10-12H2,1H3;1-3,6,8,12-13,17H,7,9-11,23H2;1-6H3;1H3;2*1H4;1H/i;;;;;1D;;;.

What are the key properties of 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride?

8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride has a molecular weight of 1939.70 g/mol, XLogP of 19.28, 3 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-3-[2-(3-fluorophenyl)ethynyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]carbamate;tert-butyl N-[3-[2-(3-fluorophenyl)ethynyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-8-yl]-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;deuterio(fluoro)methane;3-[2-(3-fluorophenyl)ethynyl]-8-(methylamino)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;methane;hydrochloride is sourced from PubChem (CID 159689533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).