(4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone

C24H27N3O — CID 86876351

IUPAC(4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1CCc1ccccc1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O/c28-24(23-13-7-15-26(23)18-14-21-9-3-1-4-10-21)27-17-8-16-25(19-20-27)22-11-5-2-6-12-22/h1-7,9-13,15H,8,14,16-20H2
InChIKeyHCPZHFSOMTUUEG-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.08
Rot. Bonds5

About (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone

(4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone (PubChem CID 86876351) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone
PubChem CID86876351
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name(4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1CCc1ccccc1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O/c28-24(23-13-7-15-26(23)18-14-21-9-3-1-4-10-21)27-17-8-16-25(19-20-27)22-11-5-2-6-12-22/h1-7,9-13,15H,8,14,16-20H2
InChIKeyHCPZHFSOMTUUEG-UHFFFAOYSA-N
XLogP4.08
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-phenylethyl)pyrrol-2-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95287919
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86905430
[(3S)-3-methylpiperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 124591383
N-(4-morpholin-4-ylphenyl)-1-(2-phenylethyl)pyrrole-2-carboxamide
CID 155945474
4-[4-(2-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylic acid
CID 90897710
2-[4-[1-(2-phenylethyl)pyrrole-2-carbonyl]morpholin-2-yl]acetic acid
CID 119247831
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86876286
(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 70775196
2-amino-3-phenyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119860769
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
[4-(4-hydroxyphenyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 112763018

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The IUPAC name of (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone (CID 86876351) is (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The canonical SMILES for (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone is O=C(c1cccn1CCc1ccccc1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
The InChIKey is HCPZHFSOMTUUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c28-24(23-13-7-15-26(23)18-14-21-9-3-1-4-10-21)27-17-8-16-25(19-20-27)22-11-5-2-6-12-22/h1-7,9-13,15H,8,14,16-20H2.
What are the key properties of (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone?
(4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-1,4-diazepan-1-yl)-[1-(2-phenylethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 86876351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).