(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone

C26H23ClN4O — CID 46093514

IUPAC(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C26H23ClN4O/c27-21-13-11-20(12-14-21)26(32)31-16-6-15-30(17-18-31)25-24(19-7-2-1-3-8-19)28-22-9-4-5-10-23(22)29-25/h1-5,7-14H,6,15-18H2
InChIKeyTZOQCBFPTJSTMW-UHFFFAOYSA-N
MW442.95 g/mol
LogP5.30
Rot. Bonds3

About (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone

(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 46093514) has the molecular formula C26H23ClN4O and a molecular weight of 442.95 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID46093514
Molecular FormulaC26H23ClN4O
Molecular Weight442.95 g/mol
Exact Mass442.16
IUPAC Name(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C26H23ClN4O/c27-21-13-11-20(12-14-21)26(32)31-16-6-15-30(17-18-31)25-24(19-7-2-1-3-8-19)28-22-9-4-5-10-23(22)29-25/h1-5,7-14H,6,15-18H2
InChIKeyTZOQCBFPTJSTMW-UHFFFAOYSA-N
XLogP5.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093506
(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
(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093511
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225
2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone
CID 46093552
methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
CID 46093444
(4-chlorophenyl)-[4-[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]piperazin-1-yl]methanone
CID 1251688
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 46093496
(3-chloro-2-phenylquinoxalin-6-yl)-piperidin-1-ylmethanone
CID 135290855
2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline
CID 46093699
3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
CID 133284104

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone (CID 46093514) is (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCCN(c2nc3ccccc3nc2-c2ccccc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is TZOQCBFPTJSTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O/c27-21-13-11-20(12-14-21)26(32)31-16-6-15-30(17-18-31)25-24(19-7-2-1-3-8-19)28-22-9-4-5-10-23(22)29-25/h1-5,7-14H,6,15-18H2.
What are the key properties of (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 442.95 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46093514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).