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

C28H23ClF3N5O2 — CID 171902853

IUPAC7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCn1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1
InChIInChI=1S/C28H23ClF3N5O2/c1-36-14-20(25(35-36)28(30,31)32)18-7-4-8-21(29)24(18)15-9-10-19-22(11-15)34-27(39)37(26(19)38)23-13-33-12-16-5-2-3-6-17(16)23/h2-8,12-15,19,22H,9-11H2,1H3,(H,34,39)
InChIKeyICKDTKNZTFURAN-UHFFFAOYSA-N
MW553.97 g/mol
LogP6.32
Rot. Bonds3

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

7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902853) has the molecular formula C28H23ClF3N5O2 and a molecular weight of 553.97 g/mol. Its IUPAC name is 7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902853
Molecular FormulaC28H23ClF3N5O2
Molecular Weight553.97 g/mol
Exact Mass553.15
IUPAC Name7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCn1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1
InChIInChI=1S/C28H23ClF3N5O2/c1-36-14-20(25(35-36)28(30,31)32)18-7-4-8-21(29)24(18)15-9-10-19-22(11-15)34-27(39)37(26(19)38)23-13-33-12-16-5-2-3-6-17(16)23/h2-8,12-15,19,22H,9-11H2,1H3,(H,34,39)
InChIKeyICKDTKNZTFURAN-UHFFFAOYSA-N
XLogP6.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.97
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902853) is 7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is Cn1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1.
What is the InChIKey of 7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is ICKDTKNZTFURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O2/c1-36-14-20(25(35-36)28(30,31)32)18-7-4-8-21(29)24(18)15-9-10-19-22(11-15)34-27(39)37(26(19)38)23-13-33-12-16-5-2-3-6-17(16)23/h2-8,12-15,19,22H,9-11H2,1H3,(H,34,39).
What are the key properties of 7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 553.97 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).