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

C17H12ClF3N2O2 — CID 22013698

IUPAC7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESCc1cccc(OC2(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)
InChIKeySAKCBSLNWYJLBL-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.10
Rot. Bonds2

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

7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (PubChem CID 22013698) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
PubChem CID22013698
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESCc1cccc(OC2(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)
InChIKeySAKCBSLNWYJLBL-UHFFFAOYSA-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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Related Compounds

7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013709
7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013715
7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
CID 59948000
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318612
(5S)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70193166
7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70196238
(5S)-7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70222903
(5S)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70222906
(5R)-7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70222953
(5R)-7-chloro-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70224940
(5R)-7-chloro-5-pent-2-en-3-yloxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70224942
(5S)-7-chloro-5-phenylmethoxy-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70225007

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (CID 22013698) is 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is Cc1cccc(OC2(C(F)(F)F)C=NC(=O)Nc3ccc(Cl)cc32)c1.
What is the InChIKey of 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The InChIKey is SAKCBSLNWYJLBL-UHFFFAOYSA-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).
What are the key properties of 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
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 7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 22013698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).