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

C24H30ClFN2O2 — CID 59323061

IUPACtert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1Cc2ccc(F)cc2CC1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClFN2O2/c1-24(2,3)30-23(29)27-11-4-12-28-16-18-7-10-21(26)14-19(18)15-22(28)13-17-5-8-20(25)9-6-17/h5-10,14,22H,4,11-13,15-16H2,1-3H3,(H,27,29)
InChIKeyVSZNPWXVHBRIKT-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.36
Rot. Bonds6

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

tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate (PubChem CID 59323061) has the molecular formula C24H30ClFN2O2 and a molecular weight of 432.97 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
PubChem CID59323061
Molecular FormulaC24H30ClFN2O2
Molecular Weight432.97 g/mol
Exact Mass432.20
IUPAC Nametert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1Cc2ccc(F)cc2CC1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClFN2O2/c1-24(2,3)30-23(29)27-11-4-12-28-16-18-7-10-21(26)14-19(18)15-22(28)13-17-5-8-20(25)9-6-17/h5-10,14,22H,4,11-13,15-16H2,1-3H3,(H,27,29)
InChIKeyVSZNPWXVHBRIKT-UHFFFAOYSA-N
XLogP5.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate (CID 59323061) is tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1Cc2ccc(F)cc2CC1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
The InChIKey is VSZNPWXVHBRIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O2/c1-24(2,3)30-23(29)27-11-4-12-28-16-18-7-10-21(26)14-19(18)15-22(28)13-17-5-8-20(25)9-6-17/h5-10,14,22H,4,11-13,15-16H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate?
tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate has a molecular weight of 432.97 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate is sourced from PubChem (CID 59323061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).