3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one

C20H16N4O — CID 90082698

IUPAC3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2)c2ccccc2N(c2ccccn2)C1=O
InChIInChI=1S/C20H16N4O/c21-19-20(25)24(17-12-6-7-13-22-17)16-11-5-4-10-15(16)18(23-19)14-8-2-1-3-9-14/h1-13,19H,21H2
InChIKeyJTNXQZVZFUOTFH-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.88
Rot. Bonds2

About 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one

3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 90082698) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID90082698
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
SMILESNC1N=C(c2ccccc2)c2ccccc2N(c2ccccn2)C1=O
InChIInChI=1S/C20H16N4O/c21-19-20(25)24(17-12-6-7-13-22-17)16-11-5-4-10-15(16)18(23-19)14-8-2-1-3-9-14/h1-13,19H,21H2
InChIKeyJTNXQZVZFUOTFH-UHFFFAOYSA-N
XLogP2.88
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one (CID 90082698) is 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one is NC1N=C(c2ccccc2)c2ccccc2N(c2ccccn2)C1=O.
What is the InChIKey of 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is JTNXQZVZFUOTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c21-19-20(25)24(17-12-6-7-13-22-17)16-11-5-4-10-15(16)18(23-19)14-8-2-1-3-9-14/h1-13,19H,21H2.
What are the key properties of 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 328.38 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 90082698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).