N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C25H29N3O4 — CID 2112675

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC
InChIInChI=1S/C25H29N3O4/c1-27(14-12-17-8-11-21(31-2)22(15-17)32-3)24(29)18-9-10-19-20(16-18)26-23-7-5-4-6-13-28(23)25(19)30/h8-11,15-16H,4-7,12-14H2,1-3H3
InChIKeyFQRCJGXLTDZMIF-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.45
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2112675) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2112675
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC
InChIInChI=1S/C25H29N3O4/c1-27(14-12-17-8-11-21(31-2)22(15-17)32-3)24(29)18-9-10-19-20(16-18)26-23-7-5-4-6-13-28(23)25(19)30/h8-11,15-16H,4-7,12-14H2,1-3H3
InChIKeyFQRCJGXLTDZMIF-UHFFFAOYSA-N
XLogP3.45
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6894412
2-(3,4-dimethoxyphenyl)-3H-quinazolin-4-one
CID 135484663
Ethyl 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-hydroquinazolin-2-ylthio}ace tate
CID 1071945
2,3-dimethoxy-6,6-dimethyl-5,6-dihydro-8H-isoquino[1,2-b]quinazolin-8-one
CID 765894
3-(3,4-Dimethoxy-benzylidene)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 5384829
(E)-3-[2-ethyl-3-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide
CID 71811290
3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155441
3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-ethylsulfanyl-3H-quinazolin-4-one
CID 1157595
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione
CID 1859832
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4(3H)-quinazolinone
CID 2403995
N-(2-Methoxy-5-methylphenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-B]quinazoline-3-carboxamide
CID 2684697
N-(3,4-dimethoxybenzyl)-12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 4827050

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2112675) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is COc1ccc(CCN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is FQRCJGXLTDZMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-27(14-12-17-8-11-21(31-2)22(15-17)32-3)24(29)18-9-10-19-20(16-18)26-23-7-5-4-6-13-28(23)25(19)30/h8-11,15-16H,4-7,12-14H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 2112675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).