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

C31H29ClF3N5O2 — CID 171902789

IUPAC7-[2-chloro-6-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCC(C)Cn1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1
InChIInChI=1S/C31H29ClF3N5O2/c1-17(2)15-39-16-23(28(38-39)31(33,34)35)21-8-5-9-24(32)27(21)18-10-11-22-25(12-18)37-30(42)40(29(22)41)26-14-36-13-19-6-3-4-7-20(19)26/h3-9,13-14,16-18,22,25H,10-12,15H2,1-2H3,(H,37,42)
InChIKeyQFEDEQVVLZWXMI-UHFFFAOYSA-N
MW596.05 g/mol
LogP7.44
Rot. Bonds5

About 7-[2-chloro-6-[1-(2-methylpropyl)-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-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902789) has the molecular formula C31H29ClF3N5O2 and a molecular weight of 596.05 g/mol. Its IUPAC name is 7-[2-chloro-6-[1-(2-methylpropyl)-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-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902789
Molecular FormulaC31H29ClF3N5O2
Molecular Weight596.05 g/mol
Exact Mass595.20
IUPAC Name7-[2-chloro-6-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCC(C)Cn1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1
InChIInChI=1S/C31H29ClF3N5O2/c1-17(2)15-39-16-23(28(38-39)31(33,34)35)21-8-5-9-24(32)27(21)18-10-11-22-25(12-18)37-30(42)40(29(22)41)26-14-36-13-19-6-3-4-7-20(19)26/h3-9,13-14,16-18,22,25H,10-12,15H2,1-2H3,(H,37,42)
InChIKeyQFEDEQVVLZWXMI-UHFFFAOYSA-N
XLogP7.44
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.05
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-chloro-6-[1-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902789) is 7-[2-chloro-6-[1-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is CC(C)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-(2-methylpropyl)-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 QFEDEQVVLZWXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O2/c1-17(2)15-39-16-23(28(38-39)31(33,34)35)21-8-5-9-24(32)27(21)18-10-11-22-25(12-18)37-30(42)40(29(22)41)26-14-36-13-19-6-3-4-7-20(19)26/h3-9,13-14,16-18,22,25H,10-12,15H2,1-2H3,(H,37,42).
What are the key properties of 7-[2-chloro-6-[1-(2-methylpropyl)-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-(2-methylpropyl)-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 596.05 g/mol, XLogP of 7.44, 5 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-(2-methylpropyl)-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 171902789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).