4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C18H17N3O3 — CID 138023947

IUPAC4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc(C3CC3)[nH]c2=O)Cc2ccccc2N1
InChIInChI=1S/C18H17N3O3/c22-16-10-21(9-12-3-1-2-4-14(12)19-16)18(24)13-7-8-15(11-5-6-11)20-17(13)23/h1-4,7-8,11H,5-6,9-10H2,(H,19,22)(H,20,23)
InChIKeyWLBSRWXXJPXUCI-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.85
Rot. Bonds2

About 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 138023947) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID138023947
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc(C3CC3)[nH]c2=O)Cc2ccccc2N1
InChIInChI=1S/C18H17N3O3/c22-16-10-21(9-12-3-1-2-4-14(12)19-16)18(24)13-7-8-15(11-5-6-11)20-17(13)23/h1-4,7-8,11H,5-6,9-10H2,(H,19,22)(H,20,23)
InChIKeyWLBSRWXXJPXUCI-UHFFFAOYSA-N
XLogP1.85
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 138023947) is 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccc(C3CC3)[nH]c2=O)Cc2ccccc2N1.
What is the InChIKey of 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is WLBSRWXXJPXUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-16-10-21(9-12-3-1-2-4-14(12)19-16)18(24)13-7-8-15(11-5-6-11)20-17(13)23/h1-4,7-8,11H,5-6,9-10H2,(H,19,22)(H,20,23).
What are the key properties of 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 323.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 138023947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).