(2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C11H14N2O — CID 121277645

IUPAC(2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC[C@@H]1CC(=O)Nc2ccccc2N1
InChIInChI=1S/C11H14N2O/c1-2-8-7-11(14)13-10-6-4-3-5-9(10)12-8/h3-6,8,12H,2,7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyPMXHHDKSKLFUNV-MRVPVSSYSA-N
MW190.25 g/mol
LogP2.22
Rot. Bonds1

About (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

(2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 121277645) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID121277645
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC[C@@H]1CC(=O)Nc2ccccc2N1
InChIInChI=1S/C11H14N2O/c1-2-8-7-11(14)13-10-6-4-3-5-9(10)12-8/h3-6,8,12H,2,7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyPMXHHDKSKLFUNV-MRVPVSSYSA-N
XLogP2.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 121277645) is (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CC[C@@H]1CC(=O)Nc2ccccc2N1.
What is the InChIKey of (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is PMXHHDKSKLFUNV-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-8-7-11(14)13-10-6-4-3-5-9(10)12-8/h3-6,8,12H,2,7H2,1H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 190.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 121277645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).