7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C19H12ClF3N4O — CID 18548908

IUPAC7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIInChI=1S/C19H12ClF3N4O/c20-14-8-17-16(7-13(14)19(21,22)23)26-18(28)9-15(25-17)11-2-1-3-12(6-11)27-5-4-24-10-27/h1-8,10H,9H2,(H,26,28)
InChIKeyKUMADDIKXWCDPV-UHFFFAOYSA-N
MW404.78 g/mol
LogP5.01
Rot. Bonds2

About 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18548908) has the molecular formula C19H12ClF3N4O and a molecular weight of 404.78 g/mol. Its IUPAC name is 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18548908
Molecular FormulaC19H12ClF3N4O
Molecular Weight404.78 g/mol
Exact Mass404.07
IUPAC Name7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIInChI=1S/C19H12ClF3N4O/c20-14-8-17-16(7-13(14)19(21,22)23)26-18(28)9-15(25-17)11-2-1-3-12(6-11)27-5-4-24-10-27/h1-8,10H,9H2,(H,26,28)
InChIKeyKUMADDIKXWCDPV-UHFFFAOYSA-N
XLogP5.01
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18548908) is 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1.
What is the InChIKey of 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is KUMADDIKXWCDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O/c20-14-8-17-16(7-13(14)19(21,22)23)26-18(28)9-15(25-17)11-2-1-3-12(6-11)27-5-4-24-10-27/h1-8,10H,9H2,(H,26,28).
What are the key properties of 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 404.78 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(3-imidazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18548908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).