(3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline

C23H23FN2O — CID 118210855

IUPAC(3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2Cc2ccccc2)nc1
InChIInChI=1S/C23H23FN2O/c1-17-7-10-23(25-13-17)27-16-22-12-20-11-21(24)9-8-19(20)15-26(22)14-18-5-3-2-4-6-18/h2-11,13,22H,12,14-16H2,1H3/t22-/m0/s1
InChIKeyVDCQIPDBXMXOIQ-QFIPXVFZSA-N
MW362.45 g/mol
LogP4.54
Rot. Bonds5

About (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline

(3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 118210855) has the molecular formula C23H23FN2O and a molecular weight of 362.45 g/mol. Its IUPAC name is (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID118210855
Molecular FormulaC23H23FN2O
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name(3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2Cc2ccccc2)nc1
InChIInChI=1S/C23H23FN2O/c1-17-7-10-23(25-13-17)27-16-22-12-20-11-21(24)9-8-19(20)15-26(22)14-18-5-3-2-4-6-18/h2-11,13,22H,12,14-16H2,1H3/t22-/m0/s1
InChIKeyVDCQIPDBXMXOIQ-QFIPXVFZSA-N
XLogP4.54
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

[4-(diethylamino)phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118210853
[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-2-yl)methanone;prop-1-ene
CID 144882575
5-fluoro-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole
CID 91561495
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
2-benzyl-5-fluoro-1,3-dihydroisoindole;hydrochloride
CID 162343848
2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 69284392
N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
CID 59323367
(3S)-2-[(4-fluorophenyl)methyl]-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 67668022
(3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 67667874
6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine
CID 158111332
tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323162
(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline (CID 118210855) is (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2Cc2ccccc2)nc1.
What is the InChIKey of (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VDCQIPDBXMXOIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23FN2O/c1-17-7-10-23(25-13-17)27-16-22-12-20-11-21(24)9-8-19(20)15-26(22)14-18-5-3-2-4-6-18/h2-11,13,22H,12,14-16H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline?
(3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 362.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118210855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).