(3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline

C22H30FN — CID 174236354

IUPAC(3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCC[C@@H]1Cc2c(F)cccc2CN1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30FN/c1-2-19-9-20-18(4-3-5-21(20)23)13-24(19)14-22-10-15-6-16(11-22)8-17(7-15)12-22/h3-5,15-17,19H,2,6-14H2,1H3/t15?,16?,17?,19-,22?/m1/s1
InChIKeyYAFXKOUHSGFHBN-PQGQHUGISA-N
MW327.49 g/mol
LogP5.18
Rot. Bonds3

About (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline

(3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 174236354) has the molecular formula C22H30FN and a molecular weight of 327.49 g/mol. Its IUPAC name is (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID174236354
Molecular FormulaC22H30FN
Molecular Weight327.49 g/mol
Exact Mass327.24
IUPAC Name(3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCC[C@@H]1Cc2c(F)cccc2CN1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30FN/c1-2-19-9-20-18(4-3-5-21(20)23)13-24(19)14-22-10-15-6-16(11-22)8-17(7-15)12-22/h3-5,15-17,19H,2,6-14H2,1H3/t15?,16?,17?,19-,22?/m1/s1
InChIKeyYAFXKOUHSGFHBN-PQGQHUGISA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline (CID 174236354) is (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline is CC[C@@H]1Cc2c(F)cccc2CN1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is YAFXKOUHSGFHBN-PQGQHUGISA-N. The full InChI is InChI=1S/C22H30FN/c1-2-19-9-20-18(4-3-5-21(20)23)13-24(19)14-22-10-15-6-16(11-22)8-17(7-15)12-22/h3-5,15-17,19H,2,6-14H2,1H3/t15?,16?,17?,19-,22?/m1/s1.
What are the key properties of (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline?
(3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.49 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174236354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).