(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

C15H12ClF3N2O — CID 70194776

IUPAC(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESO=C1N=C[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H12ClF3N2O/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)8-20-13(22)21-12/h3-9H,1-2H2,(H,21,22)/b6-5+/t14-/m0/s1
InChIKeyXKVRUYRNUFLCLK-GJBLVYBDSA-N
MW328.72 g/mol
LogP4.72
Rot. Bonds2

About (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (PubChem CID 70194776) has the molecular formula C15H12ClF3N2O and a molecular weight of 328.72 g/mol. Its IUPAC name is (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
PubChem CID70194776
Molecular FormulaC15H12ClF3N2O
Molecular Weight328.72 g/mol
Exact Mass328.06
IUPAC Name(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESO=C1N=C[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H12ClF3N2O/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)8-20-13(22)21-12/h3-9H,1-2H2,(H,21,22)/b6-5+/t14-/m0/s1
InChIKeyXKVRUYRNUFLCLK-GJBLVYBDSA-N
XLogP4.72
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (CID 70194776) is (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is O=C1N=C[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The InChIKey is XKVRUYRNUFLCLK-GJBLVYBDSA-N. The full InChI is InChI=1S/C15H12ClF3N2O/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)8-20-13(22)21-12/h3-9H,1-2H2,(H,21,22)/b6-5+/t14-/m0/s1.
What are the key properties of (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one has a molecular weight of 328.72 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70194776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).