(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C25H19F3N2O2 — CID 92655794

IUPAC(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)16-9-11-17(12-10-16)29-23(31)21-19-7-3-4-8-20(19)24(32)30-14-13-15-5-1-2-6-18(15)22(21)30/h1-12,21-22H,13-14H2,(H,29,31)/t21-,22-/m0/s1
InChIKeyRYRCIWQKYBTGPY-VXKWHMMOSA-N
MW436.43 g/mol
LogP5.18
Rot. Bonds2

About (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92655794) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID92655794
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)16-9-11-17(12-10-16)29-23(31)21-19-7-3-4-8-20(19)24(32)30-14-13-15-5-1-2-6-18(15)22(21)30/h1-12,21-22H,13-14H2,(H,29,31)/t21-,22-/m0/s1
InChIKeyRYRCIWQKYBTGPY-VXKWHMMOSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92655794) is (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12.
What is the InChIKey of (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is RYRCIWQKYBTGPY-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-25(27,28)16-9-11-17(12-10-16)29-23(31)21-19-7-3-4-8-20(19)24(32)30-14-13-15-5-1-2-6-18(15)22(21)30/h1-12,21-22H,13-14H2,(H,29,31)/t21-,22-/m0/s1.
What are the key properties of (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92655794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).