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

C19H19BrClNO — CID 121146495

IUPAC(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19BrClNO/c20-17-6-3-5-15(12-17)19(23)22-11-2-1-4-16(13-22)14-7-9-18(21)10-8-14/h3,5-10,12,16H,1-2,4,11,13H2
InChIKeyYMCQWCLFBOMNKE-UHFFFAOYSA-N
MW392.72 g/mol
LogP5.51
Rot. Bonds2

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

(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone (PubChem CID 121146495) has the molecular formula C19H19BrClNO and a molecular weight of 392.72 g/mol. Its IUPAC name is (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
PubChem CID121146495
Molecular FormulaC19H19BrClNO
Molecular Weight392.72 g/mol
Exact Mass391.03
IUPAC Name(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19BrClNO/c20-17-6-3-5-15(12-17)19(23)22-11-2-1-4-16(13-22)14-7-9-18(21)10-8-14/h3,5-10,12,16H,1-2,4,11,13H2
InChIKeyYMCQWCLFBOMNKE-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]-[3-(trifluoromethoxy)phenyl]methanone
CID 121146689
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494
1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146423
4-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 121146702
(3-bromophenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 71806028
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121146514
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone (CID 121146495) is (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The InChIKey is YMCQWCLFBOMNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO/c20-17-6-3-5-15(12-17)19(23)22-11-2-1-4-16(13-22)14-7-9-18(21)10-8-14/h3,5-10,12,16H,1-2,4,11,13H2.
What are the key properties of (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
(3-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 (3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121146495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).