4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one

C20H29N3O3 — CID 56879390

IUPAC4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)CCn2ccccc2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C20H29N3O3/c1-15(2)17-14-22(12-9-20(26)23(17)13-16-6-7-16)19(25)8-11-21-10-4-3-5-18(21)24/h3-5,10,15-17H,6-9,11-14H2,1-2H3
InChIKeyCGPRLKBJUGHCIG-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.73
Rot. Bonds6

About 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56879390) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56879390
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)CCn2ccccc2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C20H29N3O3/c1-15(2)17-14-22(12-9-20(26)23(17)13-16-6-7-16)19(25)8-11-21-10-4-3-5-18(21)24/h3-5,10,15-17H,6-9,11-14H2,1-2H3
InChIKeyCGPRLKBJUGHCIG-UHFFFAOYSA-N
XLogP1.73
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56879390) is 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)C1CN(C(=O)CCn2ccccc2=O)CCC(=O)N1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is CGPRLKBJUGHCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15(2)17-14-22(12-9-20(26)23(17)13-16-6-7-16)19(25)8-11-21-10-4-3-5-18(21)24/h3-5,10,15-17H,6-9,11-14H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 359.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56879390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).