3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one

C21H33N3O2 — CID 56878394

IUPAC3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C21H33N3O2/c1-14(2)18-9-8-17(20(25)22-18)21(26)24-11-5-10-23(12-16-6-7-16)19(13-24)15(3)4/h8-9,14-16,19H,5-7,10-13H2,1-4H3,(H,22,25)
InChIKeyUMJONCXBLFNQBN-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.08
Rot. Bonds5

About 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one

3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 56878394) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
PubChem CID56878394
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C21H33N3O2/c1-14(2)18-9-8-17(20(25)22-18)21(26)24-11-5-10-23(12-16-6-7-16)19(13-24)15(3)4/h8-9,14-16,19H,5-7,10-13H2,1-4H3,(H,22,25)
InChIKeyUMJONCXBLFNQBN-UHFFFAOYSA-N
XLogP3.08
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-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]-6-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one (CID 56878394) is 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one is CC(C)c1ccc(C(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]1.
What is the InChIKey of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is UMJONCXBLFNQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-14(2)18-9-8-17(20(25)22-18)21(26)24-11-5-10-23(12-16-6-7-16)19(13-24)15(3)4/h8-9,14-16,19H,5-7,10-13H2,1-4H3,(H,22,25).
What are the key properties of 3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
3-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 359.51 g/mol, XLogP of 3.08, 5 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]-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 56878394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).