(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone

C19H19BrClNO — CID 121146494

IUPAC(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19BrClNO/c20-18-7-2-1-6-17(18)19(23)22-12-4-3-5-15(13-22)14-8-10-16(21)11-9-14/h1-2,6-11,15H,3-5,12-13H2
InChIKeyTXAVLWMSXRXOKE-UHFFFAOYSA-N
MW392.72 g/mol
LogP5.51
Rot. Bonds2

About (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone

(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone (PubChem CID 121146494) has the molecular formula C19H19BrClNO and a molecular weight of 392.72 g/mol. Its IUPAC name is (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
PubChem CID121146494
Molecular FormulaC19H19BrClNO
Molecular Weight392.72 g/mol
Exact Mass391.03
IUPAC Name(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19BrClNO/c20-18-7-2-1-6-17(18)19(23)22-12-4-3-5-15(13-22)14-8-10-16(21)11-9-14/h1-2,6-11,15H,3-5,12-13H2
InChIKeyTXAVLWMSXRXOKE-UHFFFAOYSA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146495
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
1-(2-bromobenzoyl)piperidine-3-carboxamide
CID 24692766
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone
CID 121130874

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone (CID 121146494) is (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone is O=C(c1ccccc1Br)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The InChIKey is TXAVLWMSXRXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO/c20-18-7-2-1-6-17(18)19(23)22-12-4-3-5-15(13-22)14-8-10-16(21)11-9-14/h1-2,6-11,15H,3-5,12-13H2.
What are the key properties of (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone has a molecular weight of 392.72 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121146494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).