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

C17H14ClF3N2O2 — CID 59948000

IUPAC7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1cccc(OC2(C(F)(F)F)CNC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C17H14ClF3N2O2/c1-10-3-2-4-12(7-10)25-16(17(19,20)21)9-22-15(24)23-14-6-5-11(18)8-13(14)16/h2-8H,9H2,1H3,(H2,22,23,24)
InChIKeyNHXDYNJGWJIZJR-UHFFFAOYSA-N
MW370.76 g/mol
LogP4.62
Rot. Bonds2

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

7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 59948000) has the molecular formula C17H14ClF3N2O2 and a molecular weight of 370.76 g/mol. Its IUPAC name is 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID59948000
Molecular FormulaC17H14ClF3N2O2
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Name7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1cccc(OC2(C(F)(F)F)CNC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C17H14ClF3N2O2/c1-10-3-2-4-12(7-10)25-16(17(19,20)21)9-22-15(24)23-14-6-5-11(18)8-13(14)16/h2-8H,9H2,1H3,(H2,22,23,24)
InChIKeyNHXDYNJGWJIZJR-UHFFFAOYSA-N
XLogP4.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one (CID 59948000) is 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one is Cc1cccc(OC2(C(F)(F)F)CNC(=O)Nc3ccc(Cl)cc32)c1.
What is the InChIKey of 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is NHXDYNJGWJIZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2/c1-10-3-2-4-12(7-10)25-16(17(19,20)21)9-22-15(24)23-14-6-5-11(18)8-13(14)16/h2-8H,9H2,1H3,(H2,22,23,24).
What are the key properties of 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 370.76 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 59948000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).