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

C14H16ClF3N2O2 — CID 59947979

IUPAC7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCCOC1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClF3N2O2/c1-3-6-22-13(14(16,17)18)8-20(2)12(21)19-11-5-4-9(15)7-10(11)13/h4-5,7H,3,6,8H2,1-2H3,(H,19,21)
InChIKeyFQZKJFLMTRUGIU-UHFFFAOYSA-N
MW336.74 g/mol
LogP4.00
Rot. Bonds3

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

7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 59947979) has the molecular formula C14H16ClF3N2O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is 7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID59947979
Molecular FormulaC14H16ClF3N2O2
Molecular Weight336.74 g/mol
Exact Mass336.09
IUPAC Name7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCCOC1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClF3N2O2/c1-3-6-22-13(14(16,17)18)8-20(2)12(21)19-11-5-4-9(15)7-10(11)13/h4-5,7H,3,6,8H2,1-2H3,(H,19,21)
InChIKeyFQZKJFLMTRUGIU-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 59947979) is 7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CCCOC1(C(F)(F)F)CN(C)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is FQZKJFLMTRUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2/c1-3-6-22-13(14(16,17)18)8-20(2)12(21)19-11-5-4-9(15)7-10(11)13/h4-5,7H,3,6,8H2,1-2H3,(H,19,21).
What are the key properties of 7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
7-chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 336.74 g/mol, XLogP of 4.00, 3 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-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 59947979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).