2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone

C27H25FN4O — CID 46093552

IUPAC2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C27H25FN4O/c28-22-13-11-20(12-14-22)19-25(33)31-15-6-16-32(18-17-31)27-26(21-7-2-1-3-8-21)29-23-9-4-5-10-24(23)30-27/h1-5,7-14H,6,15-19H2
InChIKeyCRSZJBNFICODGC-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.72
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 46093552) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID46093552
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C27H25FN4O/c28-22-13-11-20(12-14-22)19-25(33)31-15-6-16-32(18-17-31)27-26(21-7-2-1-3-8-21)29-23-9-4-5-10-24(23)30-27/h1-5,7-14H,6,15-19H2
InChIKeyCRSZJBNFICODGC-UHFFFAOYSA-N
XLogP4.72
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
CID 46093444
(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093511
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(4-fluorophenyl)-1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 7225721
(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093514
(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093506
1-[4-[2-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 24720194
1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-2-phenylethanone
CID 108763798
1-[4-(7-chloro-2-phenylquinazolin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 24720193
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone (CID 46093552) is 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CRSZJBNFICODGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c28-22-13-11-20(12-14-22)19-25(33)31-15-6-16-32(18-17-31)27-26(21-7-2-1-3-8-21)29-23-9-4-5-10-24(23)30-27/h1-5,7-14H,6,15-19H2.
What are the key properties of 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 440.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 46093552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).