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

C23H24ClN3O2 — CID 16603671

IUPACN-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCCC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O2/c1-2-19(15-7-10-17(24)11-8-15)26-22(28)16-9-12-18-20(14-16)25-21-6-4-3-5-13-27(21)23(18)29/h7-12,14,19H,2-6,13H2,1H3,(H,26,28)
InChIKeyNYOHPGXABVLVLB-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.66
Rot. Bonds4

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

N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 16603671) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID16603671
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC NameN-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCCC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O2/c1-2-19(15-7-10-17(24)11-8-15)26-22(28)16-9-12-18-20(14-16)25-21-6-4-3-5-13-27(21)23(18)29/h7-12,14,19H,2-6,13H2,1H3,(H,26,28)
InChIKeyNYOHPGXABVLVLB-UHFFFAOYSA-N
XLogP4.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1-(4-methylphenyl)propyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42907525
N-[(1R)-1-(4-chlorophenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 25489652
methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate
CID 42920367
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[1-(4-ethylphenyl)-2-methylpropyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 45355620
[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645254
N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42904912
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
N-[(3-chlorophenyl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9096007
N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645247

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 16603671) is N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is CCC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is NYOHPGXABVLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-19(15-7-10-17(24)11-8-15)26-22(28)16-9-12-18-20(14-16)25-21-6-4-3-5-13-27(21)23(18)29/h7-12,14,19H,2-6,13H2,1H3,(H,26,28).
What are the key properties of N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 16603671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).