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

C14H12ClF3N2O2 — CID 15521620

IUPAC7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESC#CCOC1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H12ClF3N2O2/c1-3-6-22-13(14(16,17)18)8-20(2)12(21)19-11-5-4-9(15)7-10(11)13/h1,4-5,7H,6,8H2,2H3,(H,19,21)
InChIKeyOEAUPACZUFLCKK-UHFFFAOYSA-N
MW332.71 g/mol
LogP3.22
Rot. Bonds2

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

7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 15521620) has the molecular formula C14H12ClF3N2O2 and a molecular weight of 332.71 g/mol. Its IUPAC name is 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID15521620
Molecular FormulaC14H12ClF3N2O2
Molecular Weight332.71 g/mol
Exact Mass332.05
IUPAC Name7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESC#CCOC1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H12ClF3N2O2/c1-3-6-22-13(14(16,17)18)8-20(2)12(21)19-11-5-4-9(15)7-10(11)13/h1,4-5,7H,6,8H2,2H3,(H,19,21)
InChIKeyOEAUPACZUFLCKK-UHFFFAOYSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 15521620) is 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is C#CCOC1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is OEAUPACZUFLCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2/c1-3-6-22-13(14(16,17)18)8-20(2)12(21)19-11-5-4-9(15)7-10(11)13/h1,4-5,7H,6,8H2,2H3,(H,19,21).
What are the key properties of 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 332.71 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-5-prop-2-ynoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 15521620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).