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

C13H12ClF3N2O2 — CID 59947982

IUPAC7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(O)(C(F)(F)F)CN1C1CC1
InChIInChI=1S/C13H12ClF3N2O2/c14-7-1-4-10-9(5-7)12(21,13(15,16)17)6-19(8-2-3-8)11(20)18-10/h1,4-5,8,21H,2-3,6H2,(H,18,20)
InChIKeyBTVIOAOFDMCFNG-UHFFFAOYSA-N
MW320.70 g/mol
LogP3.10
Rot. Bonds1

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

7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 59947982) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID59947982
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(O)(C(F)(F)F)CN1C1CC1
InChIInChI=1S/C13H12ClF3N2O2/c14-7-1-4-10-9(5-7)12(21,13(15,16)17)6-19(8-2-3-8)11(20)18-10/h1,4-5,8,21H,2-3,6H2,(H,18,20)
InChIKeyBTVIOAOFDMCFNG-UHFFFAOYSA-N
XLogP3.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 59947982) is 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(O)(C(F)(F)F)CN1C1CC1.
What is the InChIKey of 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is BTVIOAOFDMCFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c14-7-1-4-10-9(5-7)12(21,13(15,16)17)6-19(8-2-3-8)11(20)18-10/h1,4-5,8,21H,2-3,6H2,(H,18,20).
What are the key properties of 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 320.70 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 59947982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).