3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one

C16H16N4O — CID 142255110

IUPAC3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1cccnc1)=NC(N)C(=O)N2C
InChIInChI=1S/C16H16N4O/c1-10-5-6-13-12(8-10)14(11-4-3-7-18-9-11)19-15(17)16(21)20(13)2/h3-9,15H,17H2,1-2H3
InChIKeyXCYQEFTXJFHVJW-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.49
Rot. Bonds1

About 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one

3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 142255110) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
PubChem CID142255110
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1cccnc1)=NC(N)C(=O)N2C
InChIInChI=1S/C16H16N4O/c1-10-5-6-13-12(8-10)14(11-4-3-7-18-9-11)19-15(17)16(21)20(13)2/h3-9,15H,17H2,1-2H3
InChIKeyXCYQEFTXJFHVJW-UHFFFAOYSA-N
XLogP1.49
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one (CID 142255110) is 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)C(c1cccnc1)=NC(N)C(=O)N2C.
What is the InChIKey of 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is XCYQEFTXJFHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-5-6-13-12(8-10)14(11-4-3-7-18-9-11)19-15(17)16(21)20(13)2/h3-9,15H,17H2,1-2H3.
What are the key properties of 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one?
3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 280.33 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,7-dimethyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142255110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).