1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one

C13H15BrN2O3 — CID 78988550

IUPAC1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1cc(Br)ccc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H15BrN2O3/c1-19-11-8-9(14)2-3-10(11)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H,15,17)
InChIKeyXYQHQYMQVJKCOS-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.42
Rot. Bonds2

About 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one

1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one (PubChem CID 78988550) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
PubChem CID78988550
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1cc(Br)ccc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H15BrN2O3/c1-19-11-8-9(14)2-3-10(11)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H,15,17)
InChIKeyXYQHQYMQVJKCOS-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
CID 110727928
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 115368600
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
CID 110200820
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
CID 63004090
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588
1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
CID 102705540

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one (CID 78988550) is 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one is COc1cc(Br)ccc1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one?
The InChIKey is XYQHQYMQVJKCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-19-11-8-9(14)2-3-10(11)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H,15,17).
What are the key properties of 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one?
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one has a molecular weight of 327.18 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 78988550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).