7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C13H12ClF3N2O2 — CID 59947958

IUPAC7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESC=CCN1CC(O)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C13H12ClF3N2O2/c1-2-5-19-7-12(21,13(15,16)17)9-6-8(14)3-4-10(9)18-11(19)20/h2-4,6,21H,1,5,7H2,(H,18,20)
InChIKeyMEQQNJRNKPIQQB-UHFFFAOYSA-N
MW320.70 g/mol
LogP3.12
Rot. Bonds2

About 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 59947958) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID59947958
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESC=CCN1CC(O)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C13H12ClF3N2O2/c1-2-5-19-7-12(21,13(15,16)17)9-6-8(14)3-4-10(9)18-11(19)20/h2-4,6,21H,1,5,7H2,(H,18,20)
InChIKeyMEQQNJRNKPIQQB-UHFFFAOYSA-N
XLogP3.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one with MolForge

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Related Compounds

Ctk4F4335
CID 11417381
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7-chloro-5-(cyclopropylmethoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
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7-Chloro-5-(3,3-dichloroprop-2-enoxy)-3-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9801319
7-Chloro-3-methyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9819078
7-Chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9863816
(5S)-7-chloro-3-cyclopropyl-5-(cyclopropylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9864390
7-Chloro-5-(cyclopropylmethoxy)-3-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9884706
7-Chloro-3-cyclopropyl-5-(cyclopropylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9885932
5-But-2-ynoxy-7-chloro-3-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9906244
7-Chloro-3-cyclopropyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9907017
6-chloro-4-hydroxy-3-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-1H-quinazolin-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 59947958) is 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is C=CCN1CC(O)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is MEQQNJRNKPIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-2-5-19-7-12(21,13(15,16)17)9-6-8(14)3-4-10(9)18-11(19)20/h2-4,6,21H,1,5,7H2,(H,18,20).
What are the key properties of 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 320.70 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 59947958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).