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

C30H34ClFN2O2 — CID 59323475

IUPACtert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN1Cc2ccc(Cl)cc2CC1Cc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C30H34ClFN2O2/c1-30(2,3)36-29(35)34(20-23-7-5-4-6-8-23)16-15-33-21-24-11-12-26(31)18-25(24)19-28(33)17-22-9-13-27(32)14-10-22/h4-14,18,28H,15-17,19-21H2,1-3H3
InChIKeyJHTBVXXZYUSMDZ-UHFFFAOYSA-N
MW509.07 g/mol
LogP6.89
Rot. Bonds7

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

tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate (PubChem CID 59323475) has the molecular formula C30H34ClFN2O2 and a molecular weight of 509.07 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
PubChem CID59323475
Molecular FormulaC30H34ClFN2O2
Molecular Weight509.07 g/mol
Exact Mass508.23
IUPAC Nametert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN1Cc2ccc(Cl)cc2CC1Cc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C30H34ClFN2O2/c1-30(2,3)36-29(35)34(20-23-7-5-4-6-8-23)16-15-33-21-24-11-12-26(31)18-25(24)19-28(33)17-22-9-13-27(32)14-10-22/h4-14,18,28H,15-17,19-21H2,1-3H3
InChIKeyJHTBVXXZYUSMDZ-UHFFFAOYSA-N
XLogP6.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate (CID 59323475) is tert-butyl N-benzyl-N-[2-[6-chloro-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-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCN1Cc2ccc(Cl)cc2CC1Cc1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The InChIKey is JHTBVXXZYUSMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN2O2/c1-30(2,3)36-29(35)34(20-23-7-5-4-6-8-23)16-15-33-21-24-11-12-26(31)18-25(24)19-28(33)17-22-9-13-27(32)14-10-22/h4-14,18,28H,15-17,19-21H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
tert-butyl N-benzyl-N-[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate has a molecular weight of 509.07 g/mol, XLogP of 6.89, 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-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 59323475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).