7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one

C12H14N2O — CID 91980087

IUPAC7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one
SMILESCC(C)c1ccc2c(c1)=NCC(=O)CN=2
InChIInChI=1S/C12H14N2O/c1-8(2)9-3-4-11-12(5-9)14-7-10(15)6-13-11/h3-5,8H,6-7H2,1-2H3
InChIKeyKAVNNKZSMBRUAM-UHFFFAOYSA-N
MW202.26 g/mol
LogP0.63
Rot. Bonds1

About 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one

7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one (PubChem CID 91980087) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one.

Molecular Properties

Compound Name7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one
PubChem CID91980087
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one
SMILESCC(C)c1ccc2c(c1)=NCC(=O)CN=2
InChIInChI=1S/C12H14N2O/c1-8(2)9-3-4-11-12(5-9)14-7-10(15)6-13-11/h3-5,8H,6-7H2,1-2H3
InChIKeyKAVNNKZSMBRUAM-UHFFFAOYSA-N
XLogP0.63
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one?
The IUPAC name of 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one (CID 91980087) is 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one.
What is the SMILES notation for 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one?
The canonical SMILES for 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one is CC(C)c1ccc2c(c1)=NCC(=O)CN=2.
What is the InChIKey of 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one?
The InChIKey is KAVNNKZSMBRUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8(2)9-3-4-11-12(5-9)14-7-10(15)6-13-11/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one?
7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one has a molecular weight of 202.26 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2,4-dihydro-1,5-benzodiazepin-3-one is sourced from PubChem (CID 91980087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).