(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

C22H24FN3O2 — CID 99751053

IUPAC(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)Nc3cccc(F)c3)ccc2C(=O)N2CCCCC[C@H]21
InChIInChI=1S/C22H24FN3O2/c1-2-25-19-13-15(21(27)24-17-8-6-7-16(23)14-17)10-11-18(19)22(28)26-12-5-3-4-9-20(25)26/h6-8,10-11,13-14,20H,2-5,9,12H2,1H3,(H,24,27)/t20-/m0/s1
InChIKeyHBQANCFSLKVMBX-FQEVSTJZSA-N
MW381.45 g/mol
LogP4.26
Rot. Bonds3

About (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 99751053) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID99751053
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)Nc3cccc(F)c3)ccc2C(=O)N2CCCCC[C@H]21
InChIInChI=1S/C22H24FN3O2/c1-2-25-19-13-15(21(27)24-17-8-6-7-16(23)14-17)10-11-18(19)22(28)26-12-5-3-4-9-20(25)26/h6-8,10-11,13-14,20H,2-5,9,12H2,1H3,(H,24,27)/t20-/m0/s1
InChIKeyHBQANCFSLKVMBX-FQEVSTJZSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-difluorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907607
N-(3-chlorophenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907465
N-(3-bromophenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907525
5-ethyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054121
N-(4-carbamoylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054100
N-(3,5-dimethylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054111
(5aS)-5-ethyl-N-(3-fluoro-4-methoxyphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749681
N-(4-chlorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054097
N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907476
N-(3,4-dimethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054107
(5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749454
(5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759063

Frequently Asked Questions

What is the IUPAC name of (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 99751053) is (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CCN1c2cc(C(=O)Nc3cccc(F)c3)ccc2C(=O)N2CCCCC[C@H]21.
What is the InChIKey of (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is HBQANCFSLKVMBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-2-25-19-13-15(21(27)24-17-8-6-7-16(23)14-17)10-11-18(19)22(28)26-12-5-3-4-9-20(25)26/h6-8,10-11,13-14,20H,2-5,9,12H2,1H3,(H,24,27)/t20-/m0/s1.
What are the key properties of (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99751053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).