N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C27H25FN2O4 — CID 15992371

IUPACN-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc(C)c(F)c1)C1c3ccccc3CCN1C2=O
InChIInChI=1S/C27H25FN2O4/c1-15-8-9-17(12-21(15)28)29-26(31)24-19-13-22(33-2)23(34-3)14-20(19)27(32)30-11-10-16-6-4-5-7-18(16)25(24)30/h4-9,12-14,24-25H,10-11H2,1-3H3,(H,29,31)
InChIKeyXSCQPDUMAFLJNU-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.63
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 15992371) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID15992371
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC NameN-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc(C)c(F)c1)C1c3ccccc3CCN1C2=O
InChIInChI=1S/C27H25FN2O4/c1-15-8-9-17(12-21(15)28)29-26(31)24-19-13-22(33-2)23(34-3)14-20(19)27(32)30-11-10-16-6-4-5-7-18(16)25(24)30/h4-9,12-14,24-25H,10-11H2,1-3H3,(H,29,31)
InChIKeyXSCQPDUMAFLJNU-UHFFFAOYSA-N
XLogP4.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 15992371) is N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1ccc(C)c(F)c1)C1c3ccccc3CCN1C2=O.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is XSCQPDUMAFLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-15-8-9-17(12-21(15)28)29-26(31)24-19-13-22(33-2)23(34-3)14-20(19)27(32)30-11-10-16-6-4-5-7-18(16)25(24)30/h4-9,12-14,24-25H,10-11H2,1-3H3,(H,29,31).
What are the key properties of N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 15992371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).