N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C25H26N4O3 — CID 154833787

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C25H26N4O3/c30-23(28-13-11-17-6-3-4-7-19(17)16-28)15-26-24(31)18-9-10-20-21(14-18)27-22-8-2-1-5-12-29(22)25(20)32/h3-4,6-7,9-10,14H,1-2,5,8,11-13,15-16H2,(H,26,31)
InChIKeySWUDWVKZAMIMSW-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.44
Rot. Bonds3

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 154833787) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID154833787
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C25H26N4O3/c30-23(28-13-11-17-6-3-4-7-19(17)16-28)15-26-24(31)18-9-10-20-21(14-18)27-22-8-2-1-5-12-29(22)25(20)32/h3-4,6-7,9-10,14H,1-2,5,8,11-13,15-16H2,(H,26,31)
InChIKeySWUDWVKZAMIMSW-UHFFFAOYSA-N
XLogP2.44
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888942
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550997
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-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
N-[3-(4-methylpiperazin-1-yl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 20888925
1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid
CID 166228663
N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 154833787) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is SWUDWVKZAMIMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-23(28-13-11-17-6-3-4-7-19(17)16-28)15-26-24(31)18-9-10-20-21(14-18)27-22-8-2-1-5-12-29(22)25(20)32/h3-4,6-7,9-10,14H,1-2,5,8,11-13,15-16H2,(H,26,31).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 154833787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).