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

C22H25N3O2 — CID 91809756

IUPACN-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCN1c2cc(C(=O)NCc3ccccc3)ccc2C(=O)N2CCCCCC21
InChIInChI=1S/C22H25N3O2/c1-24-19-14-17(21(26)23-15-16-8-4-2-5-9-16)11-12-18(19)22(27)25-13-7-3-6-10-20(24)25/h2,4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1H3,(H,23,26)
InChIKeyGHYFHZKZWAHFTQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.41
Rot. Bonds3

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

N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 91809756) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID91809756
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCN1c2cc(C(=O)NCc3ccccc3)ccc2C(=O)N2CCCCCC21
InChIInChI=1S/C22H25N3O2/c1-24-19-14-17(21(26)23-15-16-8-4-2-5-9-16)11-12-18(19)22(27)25-13-7-3-6-10-20(24)25/h2,4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1H3,(H,23,26)
InChIKeyGHYFHZKZWAHFTQ-UHFFFAOYSA-N
XLogP3.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 122172229
N-[(3-fluorophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054020
5-methyl-N-[(2-methylphenyl)methyl]-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054017
(3aR)-N-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748836
5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054021
(3aS)-N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748895
N-[(2-fluorophenyl)methyl]-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172202
N-cycloheptyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91891160
N-cyclopentyl-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054001
N-(1-benzylpiperidin-4-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172201
(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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 91809756) is N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CN1c2cc(C(=O)NCc3ccccc3)ccc2C(=O)N2CCCCCC21.
What is the InChIKey of N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is GHYFHZKZWAHFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-24-19-14-17(21(26)23-15-16-8-4-2-5-9-16)11-12-18(19)22(27)25-13-7-3-6-10-20(24)25/h2,4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1H3,(H,23,26).
What are the key properties of N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
N-benzyl-5-methyl-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 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 91809756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).