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

C30H34F2N2O2 — CID 59323162

IUPACtert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN1Cc2ccc(F)cc2CC1Cc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C30H34F2N2O2/c1-30(2,3)36-29(35)34(20-23-7-5-4-6-8-23)16-15-33-21-24-11-14-27(32)18-25(24)19-28(33)17-22-9-12-26(31)13-10-22/h4-14,18,28H,15-17,19-21H2,1-3H3
InChIKeyPGDCWACJFPVBEE-UHFFFAOYSA-N
MW492.61 g/mol
LogP6.37
Rot. Bonds7

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

tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate (PubChem CID 59323162) has the molecular formula C30H34F2N2O2 and a molecular weight of 492.61 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
PubChem CID59323162
Molecular FormulaC30H34F2N2O2
Molecular Weight492.61 g/mol
Exact Mass492.26
IUPAC Nametert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN1Cc2ccc(F)cc2CC1Cc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C30H34F2N2O2/c1-30(2,3)36-29(35)34(20-23-7-5-4-6-8-23)16-15-33-21-24-11-14-27(32)18-25(24)19-28(33)17-22-9-12-26(31)13-10-22/h4-14,18,28H,15-17,19-21H2,1-3H3
InChIKeyPGDCWACJFPVBEE-UHFFFAOYSA-N
XLogP6.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2,2-Diphenylethyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44395896
Ethyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 25178885
US10662159, Example 2
CID 138619200
US10662159, Example 3
CID 141673182
Ethyl 3-methyl-4-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 39056
Tert-butyl 1-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 53415233
Tert-butyl 3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 69999847
Methyl 4-[[2-(2-fluorophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 134802764
tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155554783
tert-butyl (3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 134942622
1,1-Dimethylethyl (3S)-3-(4-fluoro-2-methylphenyl)-1-piperazinecarboxylate
CID 20599017
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
CID 44632909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate (CID 59323162) is tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCN1Cc2ccc(F)cc2CC1Cc1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The InChIKey is PGDCWACJFPVBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O2/c1-30(2,3)36-29(35)34(20-23-7-5-4-6-8-23)16-15-33-21-24-11-14-27(32)18-25(24)19-28(33)17-22-9-12-26(31)13-10-22/h4-14,18,28H,15-17,19-21H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate has a molecular weight of 492.61 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 59323162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).