3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one

C30H31N3O2 — CID 141286592

IUPAC3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)c2ccc(N3CC=Cc4ccccc43)cc2)CC1
InChIInChI=1S/C30H31N3O2/c34-29(18-13-24-8-2-1-3-9-24)31-19-7-20-32(23-22-31)30(35)26-14-16-27(17-15-26)33-21-6-11-25-10-4-5-12-28(25)33/h1-6,8-12,14-17H,7,13,18-23H2
InChIKeyPHWCBJRRQKTLKJ-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.16
Rot. Bonds5

About 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one

3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 141286592) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID141286592
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)c2ccc(N3CC=Cc4ccccc43)cc2)CC1
InChIInChI=1S/C30H31N3O2/c34-29(18-13-24-8-2-1-3-9-24)31-19-7-20-32(23-22-31)30(35)26-14-16-27(17-15-26)33-21-6-11-25-10-4-5-12-28(25)33/h1-6,8-12,14-17H,7,13,18-23H2
InChIKeyPHWCBJRRQKTLKJ-UHFFFAOYSA-N
XLogP5.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

[4-[(2,3-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(2H-quinolin-1-yl)phenyl]methanone
CID 141286572
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
1-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802741
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one (CID 141286592) is 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCCN(C(=O)c2ccc(N3CC=Cc4ccccc43)cc2)CC1.
What is the InChIKey of 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PHWCBJRRQKTLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c34-29(18-13-24-8-2-1-3-9-24)31-19-7-20-32(23-22-31)30(35)26-14-16-27(17-15-26)33-21-6-11-25-10-4-5-12-28(25)33/h1-6,8-12,14-17H,7,13,18-23H2.
What are the key properties of 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one?
3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 465.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[4-(2H-quinolin-1-yl)benzoyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 141286592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).