3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C23H12ClF5N6O2 — CID 175738239

IUPAC3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3ccc(Cl)cc3OC(F)F)nn12
InChIInChI=1S/C23H12ClF5N6O2/c24-11-7-8-12(16(10-11)37-21(25)26)18-33-19-13-4-3-5-14(23(27,28)29)17(13)32-22(35(19)34-18)31-15-6-1-2-9-30-20(15)36/h1-10,21H,(H,30,31,32,36)
InChIKeyYCBSEWPIMGNGBB-UHFFFAOYSA-N
MW534.83 g/mol
LogP5.72
Rot. Bonds5

About 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738239) has the molecular formula C23H12ClF5N6O2 and a molecular weight of 534.83 g/mol. Its IUPAC name is 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738239
Molecular FormulaC23H12ClF5N6O2
Molecular Weight534.83 g/mol
Exact Mass534.06
IUPAC Name3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3ccc(Cl)cc3OC(F)F)nn12
InChIInChI=1S/C23H12ClF5N6O2/c24-11-7-8-12(16(10-11)37-21(25)26)18-33-19-13-4-3-5-14(23(27,28)29)17(13)32-22(35(19)34-18)31-15-6-1-2-9-30-20(15)36/h1-10,21H,(H,30,31,32,36)
InChIKeyYCBSEWPIMGNGBB-UHFFFAOYSA-N
XLogP5.72
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738239) is 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is O=c1nccccc1Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3ccc(Cl)cc3OC(F)F)nn12.
What is the InChIKey of 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is YCBSEWPIMGNGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF5N6O2/c24-11-7-8-12(16(10-11)37-21(25)26)18-33-19-13-4-3-5-14(23(27,28)29)17(13)32-22(35(19)34-18)31-15-6-1-2-9-30-20(15)36/h1-10,21H,(H,30,31,32,36).
What are the key properties of 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 534.83 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).