(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C25H20FNO4 — CID 154705915

IUPAC(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(F)cccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20FNO4/c26-22-11-5-6-15-13-27(23(24(28)29)12-20(15)22)25(30)31-14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-11,21,23H,12-14H2,(H,28,29)/t23-/m0/s1
InChIKeyXPSWYHMFEFUWSO-QHCPKHFHSA-N
MW417.44 g/mol
LogP4.59
Rot. Bonds3

About (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 154705915) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID154705915
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(F)cccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20FNO4/c26-22-11-5-6-15-13-27(23(24(28)29)12-20(15)22)25(30)31-14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-11,21,23H,12-14H2,(H,28,29)/t23-/m0/s1
InChIKeyXPSWYHMFEFUWSO-QHCPKHFHSA-N
XLogP4.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 101100223
(3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 172529872
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 167995411
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154726185
(2S)-4-aminooxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 167431338
(2S)-4-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 177259586
4-cyclobutyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 171576184
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 154705915) is (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2c(F)cccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XPSWYHMFEFUWSO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20FNO4/c26-22-11-5-6-15-13-27(23(24(28)29)12-20(15)22)25(30)31-14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-11,21,23H,12-14H2,(H,28,29)/t23-/m0/s1.
What are the key properties of (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 154705915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).