7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C30H22ClF3N6O2 — CID 171902737

IUPAC7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3cc(C(F)(F)F)c4ncnn4c3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C30H22ClF3N6O2/c31-23-7-3-6-20(18-10-22(30(32,33)34)27-36-15-37-39(27)14-18)26(23)16-8-9-21-24(11-16)38-29(42)40(28(21)41)25-13-35-12-17-4-1-2-5-19(17)25/h1-7,10,12-16,21,24H,8-9,11H2,(H,38,42)
InChIKeyJMRSXIREDUBNDU-UHFFFAOYSA-N
MW590.99 g/mol
LogP6.63
Rot. Bonds3

About 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902737) has the molecular formula C30H22ClF3N6O2 and a molecular weight of 590.99 g/mol. Its IUPAC name is 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902737
Molecular FormulaC30H22ClF3N6O2
Molecular Weight590.99 g/mol
Exact Mass590.14
IUPAC Name7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3cc(C(F)(F)F)c4ncnn4c3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C30H22ClF3N6O2/c31-23-7-3-6-20(18-10-22(30(32,33)34)27-36-15-37-39(27)14-18)26(23)16-8-9-21-24(11-16)38-29(42)40(28(21)41)25-13-35-12-17-4-1-2-5-19(17)25/h1-7,10,12-16,21,24H,8-9,11H2,(H,38,42)
InChIKeyJMRSXIREDUBNDU-UHFFFAOYSA-N
XLogP6.63
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.99
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902737) is 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3c(Cl)cccc3-c3cc(C(F)(F)F)c4ncnn4c3)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is JMRSXIREDUBNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N6O2/c31-23-7-3-6-20(18-10-22(30(32,33)34)27-36-15-37-39(27)14-18)26(23)16-8-9-21-24(11-16)38-29(42)40(28(21)41)25-13-35-12-17-4-1-2-5-19(17)25/h1-7,10,12-16,21,24H,8-9,11H2,(H,38,42).
What are the key properties of 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 590.99 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).