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

C29H25ClF3N5O2 — CID 171902869

IUPAC7-[2-chloro-6-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCn1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1
InChIInChI=1S/C29H25ClF3N5O2/c1-2-37-15-21(26(36-37)29(31,32)33)19-8-5-9-22(30)25(19)16-10-11-20-23(12-16)35-28(40)38(27(20)39)24-14-34-13-17-6-3-4-7-18(17)24/h3-9,13-16,20,23H,2,10-12H2,1H3,(H,35,40)
InChIKeyGJLKGWLDTDITBS-UHFFFAOYSA-N
MW568.00 g/mol
LogP6.80
Rot. Bonds4

About 7-[2-chloro-6-[1-ethyl-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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902869) has the molecular formula C29H25ClF3N5O2 and a molecular weight of 568.00 g/mol. Its IUPAC name is 7-[2-chloro-6-[1-ethyl-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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902869
Molecular FormulaC29H25ClF3N5O2
Molecular Weight568.00 g/mol
Exact Mass567.16
IUPAC Name7-[2-chloro-6-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCn1cc(-c2cccc(Cl)c2C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C(F)(F)F)n1
InChIInChI=1S/C29H25ClF3N5O2/c1-2-37-15-21(26(36-37)29(31,32)33)19-8-5-9-22(30)25(19)16-10-11-20-23(12-16)35-28(40)38(27(20)39)24-14-34-13-17-6-3-4-7-18(17)24/h3-9,13-16,20,23H,2,10-12H2,1H3,(H,35,40)
InChIKeyGJLKGWLDTDITBS-UHFFFAOYSA-N
XLogP6.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-chloro-6-[1-ethyl-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-ethyl-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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902869) is 7-[2-chloro-6-[1-ethyl-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-ethyl-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-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is CCn1cc(-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-ethyl-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 GJLKGWLDTDITBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O2/c1-2-37-15-21(26(36-37)29(31,32)33)19-8-5-9-22(30)25(19)16-10-11-20-23(12-16)35-28(40)38(27(20)39)24-14-34-13-17-6-3-4-7-18(17)24/h3-9,13-16,20,23H,2,10-12H2,1H3,(H,35,40).
What are the key properties of 7-[2-chloro-6-[1-ethyl-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-ethyl-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 568.00 g/mol, XLogP of 6.80, 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-ethyl-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 171902869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).