(2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C12H16N2O — CID 6922341

IUPAC(2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc2c(cc1C)N[C@H](C)CC(=O)N2
InChIInChI=1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m1/s1
InChIKeyXLCUHBZBXLYRMW-SECBINFHSA-N
MW204.27 g/mol
LogP2.45
Rot. Bonds

About (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

(2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 6922341) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID6922341
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc2c(cc1C)N[C@H](C)CC(=O)N2
InChIInChI=1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m1/s1
InChIKeyXLCUHBZBXLYRMW-SECBINFHSA-N
XLogP2.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 6922341) is (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is Cc1cc2c(cc1C)N[C@H](C)CC(=O)N2.
What is the InChIKey of (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is XLCUHBZBXLYRMW-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 204.27 g/mol, XLogP of 2.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,7,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 6922341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).