7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one

C15H16ClF3N2O — CID 18416064

IUPAC7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
SMILESCC(C)CCC1(C(F)(F)F)N=CC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H16ClF3N2O/c1-9(2)5-6-14(15(17,18)19)11-7-10(16)3-4-12(11)21-13(22)8-20-14/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)
InChIKeyZDLZRLMKVOPPTF-UHFFFAOYSA-N
MW332.75 g/mol
LogP4.56
Rot. Bonds3

About 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one

7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one (PubChem CID 18416064) has the molecular formula C15H16ClF3N2O and a molecular weight of 332.75 g/mol. Its IUPAC name is 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
PubChem CID18416064
Molecular FormulaC15H16ClF3N2O
Molecular Weight332.75 g/mol
Exact Mass332.09
IUPAC Name7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
SMILESCC(C)CCC1(C(F)(F)F)N=CC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H16ClF3N2O/c1-9(2)5-6-14(15(17,18)19)11-7-10(16)3-4-12(11)21-13(22)8-20-14/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)
InChIKeyZDLZRLMKVOPPTF-UHFFFAOYSA-N
XLogP4.56
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one (CID 18416064) is 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one is CC(C)CCC1(C(F)(F)F)N=CC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one?
The InChIKey is ZDLZRLMKVOPPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O/c1-9(2)5-6-14(15(17,18)19)11-7-10(16)3-4-12(11)21-13(22)8-20-14/h3-4,7-9H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one?
7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one has a molecular weight of 332.75 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 18416064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).