N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

C20H21FN2O2 — CID 166276243

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESO=C(NCC1OCCc2ccccc21)c1ccc(F)c2c1CCNC2
InChIInChI=1S/C20H21FN2O2/c21-18-6-5-16(15-7-9-22-11-17(15)18)20(24)23-12-19-14-4-2-1-3-13(14)8-10-25-19/h1-6,19,22H,7-12H2,(H,23,24)
InChIKeyDKTVBALIZICJQT-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.52
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 166276243) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID166276243
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESO=C(NCC1OCCc2ccccc21)c1ccc(F)c2c1CCNC2
InChIInChI=1S/C20H21FN2O2/c21-18-6-5-16(15-7-9-22-11-17(15)18)20(24)23-12-19-14-4-2-1-3-13(14)8-10-25-19/h1-6,19,22H,7-12H2,(H,23,24)
InChIKeyDKTVBALIZICJQT-UHFFFAOYSA-N
XLogP2.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 166276243) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is O=C(NCC1OCCc2ccccc21)c1ccc(F)c2c1CCNC2.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is DKTVBALIZICJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-18-6-5-16(15-7-9-22-11-17(15)18)20(24)23-12-19-14-4-2-1-3-13(14)8-10-25-19/h1-6,19,22H,7-12H2,(H,23,24).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 166276243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).