1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one

C20H31N3O2 — CID 56878242

IUPAC1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one
SMILESCC(C)C1CN(C(=O)CCn2ccccc2=O)CCCN1CC1CC1
InChIInChI=1S/C20H31N3O2/c1-16(2)18-15-23(12-5-11-22(18)14-17-7-8-17)20(25)9-13-21-10-4-3-6-19(21)24/h3-4,6,10,16-18H,5,7-9,11-15H2,1-2H3
InChIKeyJKGNISNNTOABRQ-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.21
Rot. Bonds6

About 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one

1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 56878242) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one
PubChem CID56878242
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one
SMILESCC(C)C1CN(C(=O)CCn2ccccc2=O)CCCN1CC1CC1
InChIInChI=1S/C20H31N3O2/c1-16(2)18-15-23(12-5-11-22(18)14-17-7-8-17)20(25)9-13-21-10-4-3-6-19(21)24/h3-4,6,10,16-18H,5,7-9,11-15H2,1-2H3
InChIKeyJKGNISNNTOABRQ-UHFFFAOYSA-N
XLogP2.21
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]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 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one (CID 56878242) is 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one is CC(C)C1CN(C(=O)CCn2ccccc2=O)CCCN1CC1CC1.
What is the InChIKey of 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is JKGNISNNTOABRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(2)18-15-23(12-5-11-22(18)14-17-7-8-17)20(25)9-13-21-10-4-3-6-19(21)24/h3-4,6,10,16-18H,5,7-9,11-15H2,1-2H3.
What are the key properties of 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one?
1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 345.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 56878242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).