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

C24H19ClF3N3O3 — CID 171902769

IUPAC7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3cc(OC(F)(F)F)ccc3Cl)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C24H19ClF3N3O3/c25-19-8-6-15(34-24(26,27)28)10-18(19)13-5-7-17-20(9-13)30-23(33)31(22(17)32)21-12-29-11-14-3-1-2-4-16(14)21/h1-4,6,8,10-13,17,20H,5,7,9H2,(H,30,33)
InChIKeyGSURHVQAYUTFNP-UHFFFAOYSA-N
MW489.88 g/mol
LogP5.80
Rot. Bonds3

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

7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902769) has the molecular formula C24H19ClF3N3O3 and a molecular weight of 489.88 g/mol. Its IUPAC name is 7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902769
Molecular FormulaC24H19ClF3N3O3
Molecular Weight489.88 g/mol
Exact Mass489.11
IUPAC Name7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3cc(OC(F)(F)F)ccc3Cl)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C24H19ClF3N3O3/c25-19-8-6-15(34-24(26,27)28)10-18(19)13-5-7-17-20(9-13)30-23(33)31(22(17)32)21-12-29-11-14-3-1-2-4-16(14)21/h1-4,6,8,10-13,17,20H,5,7,9H2,(H,30,33)
InChIKeyGSURHVQAYUTFNP-UHFFFAOYSA-N
XLogP5.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.88
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902769) is 7-[2-chloro-5-(trifluoromethoxy)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-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3cc(OC(F)(F)F)ccc3Cl)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is GSURHVQAYUTFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3/c25-19-8-6-15(34-24(26,27)28)10-18(19)13-5-7-17-20(9-13)30-23(33)31(22(17)32)21-12-29-11-14-3-1-2-4-16(14)21/h1-4,6,8,10-13,17,20H,5,7,9H2,(H,30,33).
What are the key properties of 7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 489.88 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).