7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline

C12H14FNO — CID 138663432

IUPAC7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc2c(c1)CN(C[C@@H]1CO1)CC2
InChIInChI=1S/C12H14FNO/c13-11-2-1-9-3-4-14(6-10(9)5-11)7-12-8-15-12/h1-2,5,12H,3-4,6-8H2/t12-/m1/s1
InChIKeyKLMCLNRVDUBWRP-GFCCVEGCSA-N
MW207.25 g/mol
LogP1.58
Rot. Bonds2

About 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline

7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 138663432) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID138663432
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc2c(c1)CN(C[C@@H]1CO1)CC2
InChIInChI=1S/C12H14FNO/c13-11-2-1-9-3-4-14(6-10(9)5-11)7-12-8-15-12/h1-2,5,12H,3-4,6-8H2/t12-/m1/s1
InChIKeyKLMCLNRVDUBWRP-GFCCVEGCSA-N
XLogP1.58
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane
CID 161167109
2-(oxiran-2-ylmethyl)-3,4-dihydro-1H-2,6-naphthyridine
CID 118611261
2-(cyclopropylmethyl)-N-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705965
2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 114346238
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 39358153
1-[[(2R,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]pyrrolidin-3-one
CID 91305332
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)oxolan-2-yl]methanamine
CID 62423352
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-ol
CID 10803828
2-benzyl-5-fluoro-1,3-dihydroisoindole;hydrochloride
CID 162343848
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
4-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiadiazole
CID 86785153
(NE)-N-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 114501083

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 138663432) is 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline is Fc1ccc2c(c1)CN(C[C@@H]1CO1)CC2.
What is the InChIKey of 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KLMCLNRVDUBWRP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14FNO/c13-11-2-1-9-3-4-14(6-10(9)5-11)7-12-8-15-12/h1-2,5,12H,3-4,6-8H2/t12-/m1/s1.
What are the key properties of 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline?
7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 207.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[[(2R)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 138663432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).