(3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline

C14H18FNO — CID 174236257

IUPAC(3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCC[C@H]1Cc2c(F)cccc2CN1C1COC1
InChIInChI=1S/C14H18FNO/c1-2-11-6-13-10(4-3-5-14(13)15)7-16(11)12-8-17-9-12/h3-5,11-12H,2,6-9H2,1H3/t11-/m0/s1
InChIKeySLBONNQUVTUEBJ-NSHDSACASA-N
MW235.30 g/mol
LogP2.36
Rot. Bonds2

About (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline

(3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 174236257) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID174236257
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCC[C@H]1Cc2c(F)cccc2CN1C1COC1
InChIInChI=1S/C14H18FNO/c1-2-11-6-13-10(4-3-5-14(13)15)7-16(11)12-8-17-9-12/h3-5,11-12H,2,6-9H2,1H3/t11-/m0/s1
InChIKeySLBONNQUVTUEBJ-NSHDSACASA-N
XLogP2.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline (CID 174236257) is (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline is CC[C@H]1Cc2c(F)cccc2CN1C1COC1.
What is the InChIKey of (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is SLBONNQUVTUEBJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO/c1-2-11-6-13-10(4-3-5-14(13)15)7-16(11)12-8-17-9-12/h3-5,11-12H,2,6-9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline?
(3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 235.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-5-fluoro-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174236257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).