tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate

C24H30F2N2O2 — CID 59323455

IUPACtert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate
SMILESC[C@@H](CN1Cc2ccc(F)cc2CC1Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30F2N2O2/c1-16(27-23(29)30-24(2,3)4)14-28-15-18-7-10-21(26)12-19(18)13-22(28)11-17-5-8-20(25)9-6-17/h5-10,12,16,22H,11,13-15H2,1-4H3,(H,27,29)/t16-,22?/m0/s1
InChIKeyFKLABOLFEOKRCH-CISYCMJJSA-N
MW416.51 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate (PubChem CID 59323455) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate
PubChem CID59323455
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Nametert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate
SMILESC[C@@H](CN1Cc2ccc(F)cc2CC1Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30F2N2O2/c1-16(27-23(29)30-24(2,3)4)14-28-15-18-7-10-21(26)12-19(18)13-22(28)11-17-5-8-20(25)9-6-17/h5-10,12,16,22H,11,13-15H2,1-4H3,(H,27,29)/t16-,22?/m0/s1
InChIKeyFKLABOLFEOKRCH-CISYCMJJSA-N
XLogP4.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide
CID 68522487
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]carbamate
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tert-butyl N-[1-[[3-(4-fluorophenyl)cyclobutyl]amino]propan-2-yl]carbamate
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tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
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CID 54245996
tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate
CID 171048793
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine
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CID 103387257
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
CID 69227629
tert-butyl N-[(4-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323316
tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate (CID 59323455) is tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate is C[C@@H](CN1Cc2ccc(F)cc2CC1Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate?
The InChIKey is FKLABOLFEOKRCH-CISYCMJJSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-16(27-23(29)30-24(2,3)4)14-28-15-18-7-10-21(26)12-19(18)13-22(28)11-17-5-8-20(25)9-6-17/h5-10,12,16,22H,11,13-15H2,1-4H3,(H,27,29)/t16-,22?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate has a molecular weight of 416.51 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 59323455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).