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

C29H22ClF3N4O2 — CID 171902794

IUPAC7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3cncc(C(F)(F)F)c3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C29H22ClF3N4O2/c30-23-7-3-6-21(18-10-19(14-34-13-18)29(31,32)33)26(23)16-8-9-22-24(11-16)36-28(39)37(27(22)38)25-15-35-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H,36,39)
InChIKeyPVIGZHWUZANRFE-UHFFFAOYSA-N
MW550.97 g/mol
LogP6.98
Rot. Bonds3

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

7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902794) has the molecular formula C29H22ClF3N4O2 and a molecular weight of 550.97 g/mol. Its IUPAC name is 7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902794
Molecular FormulaC29H22ClF3N4O2
Molecular Weight550.97 g/mol
Exact Mass550.14
IUPAC Name7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3cncc(C(F)(F)F)c3)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C29H22ClF3N4O2/c30-23-7-3-6-21(18-10-19(14-34-13-18)29(31,32)33)26(23)16-8-9-22-24(11-16)36-28(39)37(27(22)38)25-15-35-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H,36,39)
InChIKeyPVIGZHWUZANRFE-UHFFFAOYSA-N
XLogP6.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902794) is 7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3c(Cl)cccc3-c3cncc(C(F)(F)F)c3)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is PVIGZHWUZANRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N4O2/c30-23-7-3-6-21(18-10-19(14-34-13-18)29(31,32)33)26(23)16-8-9-22-24(11-16)36-28(39)37(27(22)38)25-15-35-12-17-4-1-2-5-20(17)25/h1-7,10,12-16,22,24H,8-9,11H2,(H,36,39).
What are the key properties of 7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 550.97 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[5-(trifluoromethyl)-3-pyridinyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).