3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one

C19H20BrNO — CID 18352660

IUPAC3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one
SMILESCc1ccccc1C1CC(Br)C(=O)NC(c2ccccc2)C1
InChIInChI=1S/C19H20BrNO/c1-13-7-5-6-10-16(13)15-11-17(20)19(22)21-18(12-15)14-8-3-2-4-9-14/h2-10,15,17-18H,11-12H2,1H3,(H,21,22)
InChIKeyWAVDPKVOOMHNNL-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.49
Rot. Bonds2

About 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one

3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one (PubChem CID 18352660) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one.

Molecular Properties

Compound Name3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one
PubChem CID18352660
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one
SMILESCc1ccccc1C1CC(Br)C(=O)NC(c2ccccc2)C1
InChIInChI=1S/C19H20BrNO/c1-13-7-5-6-10-16(13)15-11-17(20)19(22)21-18(12-15)14-8-3-2-4-9-14/h2-10,15,17-18H,11-12H2,1H3,(H,21,22)
InChIKeyWAVDPKVOOMHNNL-UHFFFAOYSA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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3-(2-methylphenyl)cyclobutan-1-ol
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CID 43632423
(5R)-5-(2-methylphenyl)pyrrolidin-2-one
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CID 82282775
(2R,4S)-4-(2-methylphenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one?
The IUPAC name of 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one (CID 18352660) is 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one.
What is the SMILES notation for 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one?
The canonical SMILES for 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one is Cc1ccccc1C1CC(Br)C(=O)NC(c2ccccc2)C1.
What is the InChIKey of 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one?
The InChIKey is WAVDPKVOOMHNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-13-7-5-6-10-16(13)15-11-17(20)19(22)21-18(12-15)14-8-3-2-4-9-14/h2-10,15,17-18H,11-12H2,1H3,(H,21,22).
What are the key properties of 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one?
3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one has a molecular weight of 358.28 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylphenyl)-7-phenylazepan-2-one is sourced from PubChem (CID 18352660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).