8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one

C12H16N2O — CID 137457123

IUPAC8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
SMILESCC(C)c1ccc2c(c1)NC(=O)NCC2
InChIInChI=1S/C12H16N2O/c1-8(2)10-4-3-9-5-6-13-12(15)14-11(9)7-10/h3-4,7-8H,5-6H2,1-2H3,(H2,13,14,15)
InChIKeyIYYYDDWWGMQPDE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.49
Rot. Bonds1

About 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one

8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (PubChem CID 137457123) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
PubChem CID137457123
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
SMILESCC(C)c1ccc2c(c1)NC(=O)NCC2
InChIInChI=1S/C12H16N2O/c1-8(2)10-4-3-9-5-6-13-12(15)14-11(9)7-10/h3-4,7-8H,5-6H2,1-2H3,(H2,13,14,15)
InChIKeyIYYYDDWWGMQPDE-UHFFFAOYSA-N
XLogP2.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The IUPAC name of 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (CID 137457123) is 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one is CC(C)c1ccc2c(c1)NC(=O)NCC2.
What is the InChIKey of 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The InChIKey is IYYYDDWWGMQPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(2)10-4-3-9-5-6-13-12(15)14-11(9)7-10/h3-4,7-8H,5-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 137457123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).