4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one

C13H15ClN2O3 — CID 62898123

IUPAC4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
SMILESCOc1cc(Cl)ccc1C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C13H15ClN2O3/c1-19-11-7-9(14)3-4-10(11)13(18)16-6-2-5-15-12(17)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyMRNKCNNYHIPNTH-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.31
Rot. Bonds2

About 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one

4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one (PubChem CID 62898123) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
PubChem CID62898123
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
SMILESCOc1cc(Cl)ccc1C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C13H15ClN2O3/c1-19-11-7-9(14)3-4-10(11)13(18)16-6-2-5-15-12(17)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyMRNKCNNYHIPNTH-UHFFFAOYSA-N
XLogP1.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
CID 65360971
4-(2-hydroxy-3-methoxybenzoyl)-1,4-diazepan-2-one
CID 62896513
4-(2,4-dichlorobenzoyl)piperazin-2-one
CID 30288935
4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one
CID 47169147
2-[1-(4-chloro-2-methoxybenzoyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165291
4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one
CID 106994002
4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one
CID 118770092
4-(2,3,4-trimethoxybenzoyl)piperazin-2-one
CID 31096069
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
4-(3-methoxypyridine-4-carbonyl)piperazin-2-one
CID 105063980
4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-2-one
CID 113230147

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one (CID 62898123) is 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one is COc1cc(Cl)ccc1C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one?
The InChIKey is MRNKCNNYHIPNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-19-11-7-9(14)3-4-10(11)13(18)16-6-2-5-15-12(17)8-16/h3-4,7H,2,5-6,8H2,1H3,(H,15,17).
What are the key properties of 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one?
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one has a molecular weight of 282.73 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62898123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).