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

C22H25N3O2 — CID 99749186

IUPAC(5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)c1
InChIInChI=1S/C22H25N3O2/c1-15-7-6-8-17(13-15)23-21(26)16-10-11-18-19(14-16)24(2)20-9-4-3-5-12-25(20)22(18)27/h6-8,10-11,13-14,20H,3-5,9,12H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyGMDQIBIXRMUWOD-HXUWFJFHSA-N
MW363.46 g/mol
LogP4.04
Rot. Bonds2

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

(5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 99749186) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID99749186
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCc1cccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)c1
InChIInChI=1S/C22H25N3O2/c1-15-7-6-8-17(13-15)23-21(26)16-10-11-18-19(14-16)24(2)20-9-4-3-5-12-25(20)22(18)27/h6-8,10-11,13-14,20H,3-5,9,12H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyGMDQIBIXRMUWOD-HXUWFJFHSA-N
XLogP4.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759058
(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749097
(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749609
(5aS)-N-(4-fluoro-3-methylphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749428
N-(3-chloro-4-methylphenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054055
N-(4-chlorophenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809838
(3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748739
(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749532
N-(3,5-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91917746
(3aR)-N-(3,4-dimethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748792
5-methyl-N-(4-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907589
N-(3-bromophenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907525

Frequently Asked Questions

What is the IUPAC name of (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 99749186) is (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is Cc1cccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)c1.
What is the InChIKey of (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is GMDQIBIXRMUWOD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-7-6-8-17(13-15)23-21(26)16-10-11-18-19(14-16)24(2)20-9-4-3-5-12-25(20)22(18)27/h6-8,10-11,13-14,20H,3-5,9,12H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
(5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99749186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).