(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one

C14H19BrN2O2 — CID 93263397

IUPAC(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
SMILESCOc1ccc(Br)cc1CN[C@H]1CCCCNC1=O
InChIInChI=1S/C14H19BrN2O2/c1-19-13-6-5-11(15)8-10(13)9-17-12-4-2-3-7-16-14(12)18/h5-6,8,12,17H,2-4,7,9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyXUEWFGVXEYJYSU-LBPRGKRZSA-N
MW327.22 g/mol
LogP2.22
Rot. Bonds4

About (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one

(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one (PubChem CID 93263397) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
PubChem CID93263397
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
SMILESCOc1ccc(Br)cc1CN[C@H]1CCCCNC1=O
InChIInChI=1S/C14H19BrN2O2/c1-19-13-6-5-11(15)8-10(13)9-17-12-4-2-3-7-16-14(12)18/h5-6,8,12,17H,2-4,7,9H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyXUEWFGVXEYJYSU-LBPRGKRZSA-N
XLogP2.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
3-[(2,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 55033823
3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
CID 47185904
3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
CID 43688042
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
(3R)-3-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]azepan-2-one
CID 97045781
3-[(2-fluoro-3-methoxyphenyl)methylamino]piperidin-2-one
CID 104791742
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43324022
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one
CID 43782021
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride
CID 47045790

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one?
The IUPAC name of (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one (CID 93263397) is (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one.
What is the SMILES notation for (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one?
The canonical SMILES for (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one is COc1ccc(Br)cc1CN[C@H]1CCCCNC1=O.
What is the InChIKey of (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one?
The InChIKey is XUEWFGVXEYJYSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-19-13-6-5-11(15)8-10(13)9-17-12-4-2-3-7-16-14(12)18/h5-6,8,12,17H,2-4,7,9H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one?
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one has a molecular weight of 327.22 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one is sourced from PubChem (CID 93263397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).