tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate

C30H37F3N4O3 — CID 166071790

IUPACtert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate
SMILESC[C@@H]1Cc2cc(-c3cn[nH]c3)ccc2[C@@H](c2c(F)cc(OCCNC(=O)OC(C)(C)C)cc2F)N1CC(C)(C)F
InChIInChI=1S/C30H37F3N4O3/c1-18-11-20-12-19(21-15-35-36-16-21)7-8-23(20)27(37(18)17-30(5,6)33)26-24(31)13-22(14-25(26)32)39-10-9-34-28(38)40-29(2,3)4/h7-8,12-16,18,27H,9-11,17H2,1-6H3,(H,34,38)(H,35,36)/t18-,27+/m1/s1
InChIKeyRZKYVFHAKWFGBL-CLYVBNDRSA-N
MW558.65 g/mol
LogP6.34
Rot. Bonds8

About tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate (PubChem CID 166071790) has the molecular formula C30H37F3N4O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate
PubChem CID166071790
Molecular FormulaC30H37F3N4O3
Molecular Weight558.65 g/mol
Exact Mass558.28
IUPAC Nametert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate
SMILESC[C@@H]1Cc2cc(-c3cn[nH]c3)ccc2[C@@H](c2c(F)cc(OCCNC(=O)OC(C)(C)C)cc2F)N1CC(C)(C)F
InChIInChI=1S/C30H37F3N4O3/c1-18-11-20-12-19(21-15-35-36-16-21)7-8-23(20)27(37(18)17-30(5,6)33)26-24(31)13-22(14-25(26)32)39-10-9-34-28(38)40-29(2,3)4/h7-8,12-16,18,27H,9-11,17H2,1-6H3,(H,34,38)(H,35,36)/t18-,27+/m1/s1
InChIKeyRZKYVFHAKWFGBL-CLYVBNDRSA-N
XLogP6.34
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate (CID 166071790) is tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate is C[C@@H]1Cc2cc(-c3cn[nH]c3)ccc2[C@@H](c2c(F)cc(OCCNC(=O)OC(C)(C)C)cc2F)N1CC(C)(C)F.
What is the InChIKey of tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate?
The InChIKey is RZKYVFHAKWFGBL-CLYVBNDRSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c1-18-11-20-12-19(21-15-35-36-16-21)7-8-23(20)27(37(18)17-30(5,6)33)26-24(31)13-22(14-25(26)32)39-10-9-34-28(38)40-29(2,3)4/h7-8,12-16,18,27H,9-11,17H2,1-6H3,(H,34,38)(H,35,36)/t18-,27+/m1/s1.
What are the key properties of tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate has a molecular weight of 558.65 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 166071790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).