(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone

C19H21BrN2O2 — CID 31796701

IUPAC(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O2/c1-24-17-8-6-14(7-9-17)18-5-3-2-4-10-22(18)19(23)15-11-16(20)13-21-12-15/h6-9,11-13,18H,2-5,10H2,1H3/t18-/m1/s1
InChIKeyIHQOLURABFLJGS-GOSISDBHSA-N
MW389.29 g/mol
LogP4.61
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone

(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 31796701) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID31796701
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O2/c1-24-17-8-6-14(7-9-17)18-5-3-2-4-10-22(18)19(23)15-11-16(20)13-21-12-15/h6-9,11-13,18H,2-5,10H2,1H3/t18-/m1/s1
InChIKeyIHQOLURABFLJGS-GOSISDBHSA-N
XLogP4.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone
CID 70685963
[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 124602381
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
6-[(2S)-2-(4-methoxyphenyl)azepane-1-carbonyl]pyridine-3-carboxamide
CID 95042437
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
N-[4-[(2S)-2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31797117
3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 75404382
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
[2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 51120898

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone (CID 31796701) is (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc([C@H]2CCCCCN2C(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is IHQOLURABFLJGS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-24-17-8-6-14(7-9-17)18-5-3-2-4-10-22(18)19(23)15-11-16(20)13-21-12-15/h6-9,11-13,18H,2-5,10H2,1H3/t18-/m1/s1.
What are the key properties of (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 389.29 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 31796701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).