5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

C18H27N3O2 — CID 56865894

IUPAC5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)C1CN(C(=O)c2ccc(=O)[nH]c2)CCCN1CC1CC1
InChIInChI=1S/C18H27N3O2/c1-13(2)16-12-21(9-3-8-20(16)11-14-4-5-14)18(23)15-6-7-17(22)19-10-15/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,19,22)
InChIKeyMUKULMQRRAFEFV-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.96
Rot. Bonds4

About 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 56865894) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID56865894
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCC(C)C1CN(C(=O)c2ccc(=O)[nH]c2)CCCN1CC1CC1
InChIInChI=1S/C18H27N3O2/c1-13(2)16-12-21(9-3-8-20(16)11-14-4-5-14)18(23)15-6-7-17(22)19-10-15/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,19,22)
InChIKeyMUKULMQRRAFEFV-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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (CID 56865894) is 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is CC(C)C1CN(C(=O)c2ccc(=O)[nH]c2)CCCN1CC1CC1.
What is the InChIKey of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is MUKULMQRRAFEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(2)16-12-21(9-3-8-20(16)11-14-4-5-14)18(23)15-6-7-17(22)19-10-15/h6-7,10,13-14,16H,3-5,8-9,11-12H2,1-2H3,(H,19,22).
What are the key properties of 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
5-[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 5-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 56865894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).