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

C17H12ClF3N2O2 — CID 70222953

IUPAC(5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESCc1cccc(O[C@@]2(C(F)(F)F)C=NC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C17H12ClF3N2O2/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/h2-9H,1H3,(H,23,24)/t16-/m0/s1
InChIKeySAKCBSLNWYJLBL-INIZCTEOSA-N
MW368.74 g/mol
LogP5.10
Rot. Bonds2

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

(5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (PubChem CID 70222953) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
PubChem CID70222953
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name(5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESCc1cccc(O[C@@]2(C(F)(F)F)C=NC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C17H12ClF3N2O2/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/h2-9H,1H3,(H,23,24)/t16-/m0/s1
InChIKeySAKCBSLNWYJLBL-INIZCTEOSA-N
XLogP5.10
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (CID 70222953) is (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is Cc1cccc(O[C@@]2(C(F)(F)F)C=NC(=O)Nc3ccc(Cl)cc32)c1.
What is the InChIKey of (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The InChIKey is SAKCBSLNWYJLBL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/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/h2-9H,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
(5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one has a molecular weight of 368.74 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70222953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).