N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C21H27FN2O2 — CID 164578326

IUPACN-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(F)c2c(c1)CN(O)CC2
InChIInChI=1S/C21H27FN2O2/c22-19-7-16(6-17-11-24(26)2-1-18(17)19)20(25)23-12-21-8-13-3-14(9-21)5-15(4-13)10-21/h6-7,13-15,26H,1-5,8-12H2,(H,23,25)
InChIKeyXGCJCCJHWVIACM-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.52
Rot. Bonds3

About N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 164578326) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID164578326
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC NameN-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(F)c2c(c1)CN(O)CC2
InChIInChI=1S/C21H27FN2O2/c22-19-7-16(6-17-11-24(26)2-1-18(17)19)20(25)23-12-21-8-13-3-14(9-21)5-15(4-13)10-21/h6-7,13-15,26H,1-5,8-12H2,(H,23,25)
InChIKeyXGCJCCJHWVIACM-UHFFFAOYSA-N
XLogP3.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 164578326) is N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(F)c2c(c1)CN(O)CC2.
What is the InChIKey of N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is XGCJCCJHWVIACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c22-19-7-16(6-17-11-24(26)2-1-18(17)19)20(25)23-12-21-8-13-3-14(9-21)5-15(4-13)10-21/h6-7,13-15,26H,1-5,8-12H2,(H,23,25).
What are the key properties of N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-fluoro-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 164578326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).