4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one

C17H22N2O3 — CID 118738628

IUPAC4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1ccc(CN2CC(O)CN(C(=O)C3CC3)CC2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-12-2-4-13(5-3-12)8-18-9-15(20)10-19(11-16(18)21)17(22)14-6-7-14/h2-5,14-15,20H,6-11H2,1H3
InChIKeyHWWBBNVUVMWJLK-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.94
Rot. Bonds3

About 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one

4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 118738628) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one
PubChem CID118738628
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1ccc(CN2CC(O)CN(C(=O)C3CC3)CC2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-12-2-4-13(5-3-12)8-18-9-15(20)10-19(11-16(18)21)17(22)14-6-7-14/h2-5,14-15,20H,6-11H2,1H3
InChIKeyHWWBBNVUVMWJLK-UHFFFAOYSA-N
XLogP0.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one (CID 118738628) is 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one is Cc1ccc(CN2CC(O)CN(C(=O)C3CC3)CC2=O)cc1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is HWWBBNVUVMWJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-2-4-13(5-3-12)8-18-9-15(20)10-19(11-16(18)21)17(22)14-6-7-14/h2-5,14-15,20H,6-11H2,1H3.
What are the key properties of 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one?
4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 302.37 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 118738628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).