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

C23H21F3N4O3 — CID 16603183

IUPAC12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)13-27-20(31)14-5-4-6-16(11-14)28-21(32)15-8-9-17-18(12-15)29-19-7-2-1-3-10-30(19)22(17)33/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,27,31)(H,28,32)
InChIKeyBHHCQOKZFNYURD-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.67
Rot. Bonds4

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

12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 16603183) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID16603183
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)13-27-20(31)14-5-4-6-16(11-14)28-21(32)15-8-9-17-18(12-15)29-19-7-2-1-3-10-30(19)22(17)33/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,27,31)(H,28,32)
InChIKeyBHHCQOKZFNYURD-UHFFFAOYSA-N
XLogP3.67
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-acetylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9095690
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
12-oxo-N-[4-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7961971
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
13-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 39696350
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124292
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-[3-(2,3-dihydroindole-1-carbonyl)phenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 167812971
N-(4-acetamidophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26718308
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039

Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 16603183) is 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(NCC(F)(F)F)c1cccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1.
What is the InChIKey of 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is BHHCQOKZFNYURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)13-27-20(31)14-5-4-6-16(11-14)28-21(32)15-8-9-17-18(12-15)29-19-7-2-1-3-10-30(19)22(17)33/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,27,31)(H,28,32).
What are the key properties of 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 16603183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).