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

C30H27ClF3N5O2 — CID 171902870

IUPAC7-[2-chloro-6-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCC(C)n1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1
InChIInChI=1S/C30H27ClF3N5O2/c1-16(2)38-15-22(27(37-38)30(32,33)34)20-8-5-9-23(31)26(20)17-10-11-21-24(12-17)36-29(41)39(28(21)40)25-14-35-13-18-6-3-4-7-19(18)25/h3-9,13-17,21,24H,10-12H2,1-2H3,(H,36,41)
InChIKeyQYKGMPZVMYHYGB-UHFFFAOYSA-N
MW582.03 g/mol
LogP7.36
Rot. Bonds4

About 7-[2-chloro-6-[1-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902870) has the molecular formula C30H27ClF3N5O2 and a molecular weight of 582.03 g/mol. Its IUPAC name is 7-[2-chloro-6-[1-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902870
Molecular FormulaC30H27ClF3N5O2
Molecular Weight582.03 g/mol
Exact Mass581.18
IUPAC Name7-[2-chloro-6-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCC(C)n1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1
InChIInChI=1S/C30H27ClF3N5O2/c1-16(2)38-15-22(27(37-38)30(32,33)34)20-8-5-9-23(31)26(20)17-10-11-21-24(12-17)36-29(41)39(28(21)40)25-14-35-13-18-6-3-4-7-19(18)25/h3-9,13-17,21,24H,10-12H2,1-2H3,(H,36,41)
InChIKeyQYKGMPZVMYHYGB-UHFFFAOYSA-N
XLogP7.36
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.03
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-chloro-6-[1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902870) is 7-[2-chloro-6-[1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)n1cc(-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-propan-2-yl-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 QYKGMPZVMYHYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N5O2/c1-16(2)38-15-22(27(37-38)30(32,33)34)20-8-5-9-23(31)26(20)17-10-11-21-24(12-17)36-29(41)39(28(21)40)25-14-35-13-18-6-3-4-7-19(18)25/h3-9,13-17,21,24H,10-12H2,1-2H3,(H,36,41).
What are the key properties of 7-[2-chloro-6-[1-propan-2-yl-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-propan-2-yl-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 582.03 g/mol, XLogP of 7.36, 4 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-propan-2-yl-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 171902870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).