N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C20H21N3O2S — CID 9483197

IUPACN-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCN(Cc1ccsc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C20H21N3O2S/c1-22(12-14-8-10-26-13-14)19(24)15-6-7-16-17(11-15)21-18-5-3-2-4-9-23(18)20(16)25/h6-8,10-11,13H,2-5,9,12H2,1H3
InChIKeyFQFZGKSJJWXUNC-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.46
Rot. Bonds3

About N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 9483197) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID9483197
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCN(Cc1ccsc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C20H21N3O2S/c1-22(12-14-8-10-26-13-14)19(24)15-6-7-16-17(11-15)21-18-5-3-2-4-9-23(18)20(16)25/h6-8,10-11,13H,2-5,9,12H2,1H3
InChIKeyFQFZGKSJJWXUNC-UHFFFAOYSA-N
XLogP3.46
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 34470728
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 30593668
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 25465262
N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 25469327
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 32629503
N-[2-(dimethylamino)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9480689
N-benzyl-11-oxo-N-propan-2-yl-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551015
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979902
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55405675
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778

Frequently Asked Questions

What is the IUPAC name of N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 9483197) is N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is CN(Cc1ccsc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is FQFZGKSJJWXUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-22(12-14-8-10-26-13-14)19(24)15-6-7-16-17(11-15)21-18-5-3-2-4-9-23(18)20(16)25/h6-8,10-11,13H,2-5,9,12H2,1H3.
What are the key properties of N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 9483197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).