phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone

C26H25NO2 — CID 121130874

IUPACphenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C26H25NO2/c28-25(21-13-5-2-6-14-21)23-16-7-8-17-24(23)26(29)27-18-10-9-15-22(19-27)20-11-3-1-4-12-20/h1-8,11-14,16-17,22H,9-10,15,18-19H2
InChIKeyXNVHQODZJUNJNP-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.33
Rot. Bonds4

About phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone

phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone (PubChem CID 121130874) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone
PubChem CID121130874
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Namephenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C26H25NO2/c28-25(21-13-5-2-6-14-21)23-16-7-8-17-24(23)26(29)27-18-10-9-15-22(19-27)20-11-3-1-4-12-20/h1-8,11-14,16-17,22H,9-10,15,18-19H2
InChIKeyXNVHQODZJUNJNP-UHFFFAOYSA-N
XLogP5.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
[2-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone
CID 110886887
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
(3R)-1-(2-benzoylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 26049540
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
furan-2-yl-(3-phenylazepan-1-yl)methanone
CID 90608497
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494

Frequently Asked Questions

What is the IUPAC name of phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone?
The IUPAC name of phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone (CID 121130874) is phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone.
What is the SMILES notation for phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone?
The canonical SMILES for phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone is O=C(c1ccccc1)c1ccccc1C(=O)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone?
The InChIKey is XNVHQODZJUNJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c28-25(21-13-5-2-6-14-21)23-16-7-8-17-24(23)26(29)27-18-10-9-15-22(19-27)20-11-3-1-4-12-20/h1-8,11-14,16-17,22H,9-10,15,18-19H2.
What are the key properties of phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone?
phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone has a molecular weight of 383.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone is sourced from PubChem (CID 121130874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).