(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone

C27H25FN4O — CID 46093511

IUPAC(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(F)cc1C(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C27H25FN4O/c1-19-12-13-21(28)18-22(19)27(33)32-15-7-14-31(16-17-32)26-25(20-8-3-2-4-9-20)29-23-10-5-6-11-24(23)30-26/h2-6,8-13,18H,7,14-17H2,1H3
InChIKeyHOTISHXPBZLDJF-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.10
Rot. Bonds3

About (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone

(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 46093511) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID46093511
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(F)cc1C(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C27H25FN4O/c1-19-12-13-21(28)18-22(19)27(33)32-15-7-14-31(16-17-32)26-25(20-8-3-2-4-9-20)29-23-10-5-6-11-24(23)30-26/h2-6,8-13,18H,7,14-17H2,1H3
InChIKeyHOTISHXPBZLDJF-UHFFFAOYSA-N
XLogP5.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone 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

(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093506
2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone
CID 46093552
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 46093496
(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093514
[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093080
methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
CID 46093444
[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991528
ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093066
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46093638
[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone
CID 118174797

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone (CID 46093511) is (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone is Cc1ccc(F)cc1C(=O)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1.
What is the InChIKey of (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HOTISHXPBZLDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c1-19-12-13-21(28)18-22(19)27(33)32-15-7-14-31(16-17-32)26-25(20-8-3-2-4-9-20)29-23-10-5-6-11-24(23)30-26/h2-6,8-13,18H,7,14-17H2,1H3.
What are the key properties of (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 440.52 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46093511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).