(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C14H18BrNO2 — CID 79459484

IUPAC(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCCOC(C)C2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-12(8-13(10)15)14(17)16-6-3-7-18-11(2)9-16/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKeyLLQPQQUWZMGGQK-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.01
Rot. Bonds1

About (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 79459484) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID79459484
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCCOC(C)C2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-12(8-13(10)15)14(17)16-6-3-7-18-11(2)9-16/h4-5,8,11H,3,6-7,9H2,1-2H3
InChIKeyLLQPQQUWZMGGQK-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647300
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
CID 81471858
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
CID 81471933
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 79459484) is (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is Cc1ccc(C(=O)N2CCCOC(C)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is LLQPQQUWZMGGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-4-5-12(8-13(10)15)14(17)16-6-3-7-18-11(2)9-16/h4-5,8,11H,3,6-7,9H2,1-2H3.
What are the key properties of (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 79459484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).