4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one

C15H19ClN2O3 — CID 102848231

IUPAC4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(=O)c1cc(Cl)cc(CN2CCCN(C)C(=O)C2)c1O
InChIInChI=1S/C15H19ClN2O3/c1-10(19)13-7-12(16)6-11(15(13)21)8-18-5-3-4-17(2)14(20)9-18/h6-7,21H,3-5,8-9H2,1-2H3
InChIKeyDDWXDGBQHWZWJO-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.91
Rot. Bonds3

About 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one

4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102848231) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102848231
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(=O)c1cc(Cl)cc(CN2CCCN(C)C(=O)C2)c1O
InChIInChI=1S/C15H19ClN2O3/c1-10(19)13-7-12(16)6-11(15(13)21)8-18-5-3-4-17(2)14(20)9-18/h6-7,21H,3-5,8-9H2,1-2H3
InChIKeyDDWXDGBQHWZWJO-UHFFFAOYSA-N
XLogP1.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one (CID 102848231) is 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one is CC(=O)c1cc(Cl)cc(CN2CCCN(C)C(=O)C2)c1O.
What is the InChIKey of 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is DDWXDGBQHWZWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10(19)13-7-12(16)6-11(15(13)21)8-18-5-3-4-17(2)14(20)9-18/h6-7,21H,3-5,8-9H2,1-2H3.
What are the key properties of 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one?
4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 310.78 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102848231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).