1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one

C24H28N2O3 — CID 45159074

IUPAC1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
SMILESCc1cccc(C(=O)N2CC(=O)N(Cc3ccccc3)CC(OCC3CC3)C2)c1
InChIInChI=1S/C24H28N2O3/c1-18-6-5-9-21(12-18)24(28)26-15-22(29-17-20-10-11-20)14-25(23(27)16-26)13-19-7-3-2-4-8-19/h2-9,12,20,22H,10-11,13-17H2,1H3
InChIKeySEMJMIBXDTVXND-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.27
Rot. Bonds6

About 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one

1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one (PubChem CID 45159074) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
PubChem CID45159074
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
SMILESCc1cccc(C(=O)N2CC(=O)N(Cc3ccccc3)CC(OCC3CC3)C2)c1
InChIInChI=1S/C24H28N2O3/c1-18-6-5-9-21(12-18)24(28)26-15-22(29-17-20-10-11-20)14-25(23(27)16-26)13-19-7-3-2-4-8-19/h2-9,12,20,22H,10-11,13-17H2,1H3
InChIKeySEMJMIBXDTVXND-UHFFFAOYSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one (CID 45159074) is 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one is Cc1cccc(C(=O)N2CC(=O)N(Cc3ccccc3)CC(OCC3CC3)C2)c1.
What is the InChIKey of 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is SEMJMIBXDTVXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-18-6-5-9-21(12-18)24(28)26-15-22(29-17-20-10-11-20)14-25(23(27)16-26)13-19-7-3-2-4-8-19/h2-9,12,20,22H,10-11,13-17H2,1H3.
What are the key properties of 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one?
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 392.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).