3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

C18H27N3O2 — CID 56875406

IUPAC3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)C1CN(C(=O)c2ccc[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C18H27N3O2/c1-13(2)16-12-21(10-4-9-20(16)11-14-6-7-14)18(23)15-5-3-8-19-17(15)22/h3,5,8,13-14,16H,4,6-7,9-12H2,1-2H3,(H,19,22)
InChIKeyMRUIOUADDGHKIM-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.96
Rot. Bonds4

About 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 56875406) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID56875406
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)C1CN(C(=O)c2ccc[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C18H27N3O2/c1-13(2)16-12-21(10-4-9-20(16)11-14-6-7-14)18(23)15-5-3-8-19-17(15)22/h3,5,8,13-14,16H,4,6-7,9-12H2,1-2H3,(H,19,22)
InChIKeyMRUIOUADDGHKIM-UHFFFAOYSA-N
XLogP1.96
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (CID 56875406) is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is CC(C)C1CN(C(=O)c2ccc[nH]c2=O)CCCN1CC1CC1.
What is the InChIKey of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is MRUIOUADDGHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(2)16-12-21(10-4-9-20(16)11-14-6-7-14)18(23)15-5-3-8-19-17(15)22/h3,5,8,13-14,16H,4,6-7,9-12H2,1-2H3,(H,19,22).
What are the key properties of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 317.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 56875406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).