(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H16FNO2 — CID 66653977

IUPAC(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16FNO2/c18-16-7-3-4-13(10-16)12-21-17(20)19-9-8-14-5-1-2-6-15(14)11-19/h1-7,10H,8-9,11-12H2
InChIKeyVAHGOQKNQZLKOW-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.52
Rot. Bonds2

About (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66653977) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66653977
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16FNO2/c18-16-7-3-4-13(10-16)12-21-17(20)19-9-8-14-5-1-2-6-15(14)11-19/h1-7,10H,8-9,11-12H2
InChIKeyVAHGOQKNQZLKOW-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
CID 56992670
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167735422
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-fluoroanilino)propan-1-one
CID 109024492
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3-trifluorobenzene
CID 155741996
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluorophenyl)propanamide
CID 38554479

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66653977) is (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1cccc(F)c1)N1CCc2ccccc2C1.
What is the InChIKey of (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VAHGOQKNQZLKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-16-7-3-4-13(10-16)12-21-17(20)19-9-8-14-5-1-2-6-15(14)11-19/h1-7,10H,8-9,11-12H2.
What are the key properties of (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66653977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).