2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone

C24H25N3O2 — CID 108545585

IUPAC2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C24H25N3O2/c28-23(19-20-7-2-1-3-8-20)26-15-6-16-27(18-17-26)24(29)21-9-11-22(12-10-21)25-13-4-5-14-25/h1-5,7-14H,6,15-19H2
InChIKeyNRTXJLJGWGKCFF-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.39
Rot. Bonds4

About 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108545585) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108545585
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C24H25N3O2/c28-23(19-20-7-2-1-3-8-20)26-15-6-16-27(18-17-26)24(29)21-9-11-22(12-10-21)25-13-4-5-14-25/h1-5,7-14H,6,15-19H2
InChIKeyNRTXJLJGWGKCFF-UHFFFAOYSA-N
XLogP3.39
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505
(4-phenylphenyl)-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]methanone
CID 108533783
2-phenyl-N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]acetamide
CID 108551296
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110810041

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108545585) is 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccccc1)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is NRTXJLJGWGKCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-23(19-20-7-2-1-3-8-20)26-15-6-16-27(18-17-26)24(29)21-9-11-22(12-10-21)25-13-4-5-14-25/h1-5,7-14H,6,15-19H2.
What are the key properties of 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 387.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108545585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).