(4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C18H18N2O — CID 121271735

IUPAC(4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3)c2N1
InChIInChI=1S/C18H18N2O/c1-13-12-17(21)20-16-9-5-8-15(18(16)19-13)11-10-14-6-3-2-4-7-14/h2-11,13,19H,12H2,1H3,(H,20,21)/b11-10+/t13-/m1/s1
InChIKeyLDKMATFXJWVPEN-OCHBPSSRSA-N
MW278.36 g/mol
LogP4.00
Rot. Bonds2

About (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121271735) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121271735
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3)c2N1
InChIInChI=1S/C18H18N2O/c1-13-12-17(21)20-16-9-5-8-15(18(16)19-13)11-10-14-6-3-2-4-7-14/h2-11,13,19H,12H2,1H3,(H,20,21)/b11-10+/t13-/m1/s1
InChIKeyLDKMATFXJWVPEN-OCHBPSSRSA-N
XLogP4.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121271735) is (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3)c2N1.
What is the InChIKey of (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is LDKMATFXJWVPEN-OCHBPSSRSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-12-17(21)20-16-9-5-8-15(18(16)19-13)11-10-14-6-3-2-4-7-14/h2-11,13,19H,12H2,1H3,(H,20,21)/b11-10+/t13-/m1/s1.
What are the key properties of (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 278.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121271735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).