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

C23H28ClFN2O2 — CID 59323092

IUPACtert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1Cc2ccc(F)cc2CC1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26-10-11-27-15-17-6-9-20(25)13-18(17)14-21(27)12-16-4-7-19(24)8-5-16/h4-9,13,21H,10-12,14-15H2,1-3H3,(H,26,28)
InChIKeyRTLUIXGGCNTXGX-UHFFFAOYSA-N
MW418.94 g/mol
LogP4.97
Rot. Bonds5

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

tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate (PubChem CID 59323092) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
PubChem CID59323092
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Nametert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1Cc2ccc(F)cc2CC1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26-10-11-27-15-17-6-9-20(25)13-18(17)14-21(27)12-16-4-7-19(24)8-5-16/h4-9,13,21H,10-12,14-15H2,1-3H3,(H,26,28)
InChIKeyRTLUIXGGCNTXGX-UHFFFAOYSA-N
XLogP4.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate (CID 59323092) is tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1Cc2ccc(F)cc2CC1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
The InChIKey is RTLUIXGGCNTXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26-10-11-27-15-17-6-9-20(25)13-18(17)14-21(27)12-16-4-7-19(24)8-5-16/h4-9,13,21H,10-12,14-15H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate has a molecular weight of 418.94 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 59323092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).