N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

C23H24BrN3O2 — CID 25469327

IUPACN-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCN(Cc1ccccc1Br)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C23H24BrN3O2/c1-26(15-17-8-5-6-9-19(17)24)22(28)16-11-12-18-20(14-16)25-21-10-4-2-3-7-13-27(21)23(18)29/h5-6,8-9,11-12,14H,2-4,7,10,13,15H2,1H3
InChIKeyLGGPVRBCFKDXLU-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.55
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 25469327) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID25469327
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC NameN-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCN(Cc1ccccc1Br)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C23H24BrN3O2/c1-26(15-17-8-5-6-9-19(17)24)22(28)16-11-12-18-20(14-16)25-21-10-4-2-3-7-13-27(21)23(18)29/h5-6,8-9,11-12,14H,2-4,7,10,13,15H2,1H3
InChIKeyLGGPVRBCFKDXLU-UHFFFAOYSA-N
XLogP4.55
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9483197
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
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-[(2,4-dimethoxyphenyl)methyl]-N-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979902
N-benzyl-11-oxo-N-propan-2-yl-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551015
N'-(2-bromobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 27672300
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
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 55424613
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-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 25469327) is N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is CN(Cc1ccccc1Br)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is LGGPVRBCFKDXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-26(15-17-8-5-6-9-19(17)24)22(28)16-11-12-18-20(14-16)25-21-10-4-2-3-7-13-27(21)23(18)29/h5-6,8-9,11-12,14H,2-4,7,10,13,15H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 454.37 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-methyl-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 25469327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).