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

C23H25F2N3O2 — CID 99749454

IUPAC(5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)NCc3cc(F)cc(F)c3)ccc2C(=O)N2CCCCC[C@H]21
InChIInChI=1S/C23H25F2N3O2/c1-2-27-20-12-16(22(29)26-14-15-10-17(24)13-18(25)11-15)7-8-19(20)23(30)28-9-5-3-4-6-21(27)28/h7-8,10-13,21H,2-6,9,14H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyGEACHZKKGZRJBM-NRFANRHFSA-N
MW413.47 g/mol
LogP4.08
Rot. Bonds4

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

(5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 99749454) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is (5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID99749454
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name(5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)NCc3cc(F)cc(F)c3)ccc2C(=O)N2CCCCC[C@H]21
InChIInChI=1S/C23H25F2N3O2/c1-2-27-20-12-16(22(29)26-14-15-10-17(24)13-18(25)11-15)7-8-19(20)23(30)28-9-5-3-4-6-21(27)28/h7-8,10-13,21H,2-6,9,14H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyGEACHZKKGZRJBM-NRFANRHFSA-N
XLogP4.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907475
N-(3,5-difluorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907607
5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907548
(5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99759078
(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99751053
N-[(3-fluorophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054020
N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809756
(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748836
N-(3,5-dimethylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054111
N-(4-carbamoylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054100
N-(4-chlorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054097
4-ethyl-N-(2-fluorophenyl)-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 87053990

Frequently Asked Questions

What is the IUPAC name of (5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of (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) is (5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CCN1c2cc(C(=O)NCc3cc(F)cc(F)c3)ccc2C(=O)N2CCCCC[C@H]21.
What is the InChIKey of (5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is GEACHZKKGZRJBM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-2-27-20-12-16(22(29)26-14-15-10-17(24)13-18(25)11-15)7-8-19(20)23(30)28-9-5-3-4-6-21(27)28/h7-8,10-13,21H,2-6,9,14H2,1H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
(5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99749454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).