4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C19H27N3O3 — CID 56866732

IUPAC4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C19H27N3O3/c1-12(2)16-11-21(9-8-17(23)22(16)10-14-5-6-14)19(25)15-7-4-13(3)20-18(15)24/h4,7,12,14,16H,5-6,8-11H2,1-3H3,(H,20,24)
InChIKeyUCMPQDJYXXFUFT-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.79
Rot. Bonds4

About 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56866732) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56866732
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)c(=O)[nH]1
InChIInChI=1S/C19H27N3O3/c1-12(2)16-11-21(9-8-17(23)22(16)10-14-5-6-14)19(25)15-7-4-13(3)20-18(15)24/h4,7,12,14,16H,5-6,8-11H2,1-3H3,(H,20,24)
InChIKeyUCMPQDJYXXFUFT-UHFFFAOYSA-N
XLogP1.79
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56866732) is 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is Cc1ccc(C(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)c(=O)[nH]1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is UCMPQDJYXXFUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(2)16-11-21(9-8-17(23)22(16)10-14-5-6-14)19(25)15-7-4-13(3)20-18(15)24/h4,7,12,14,16H,5-6,8-11H2,1-3H3,(H,20,24).
What are the key properties of 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 345.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56866732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).