tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate

C26H29FN2O4 — CID 163401958

IUPACtert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CCO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C26H29FN2O4/c1-26(2,3)33-25(31)28-20-13-15-32-22(16-20)24(30)29-14-12-17-6-4-5-7-21(17)23(29)18-8-10-19(27)11-9-18/h4-11,13,22-23H,12,14-16H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
InChIKeyPETGFCZLYVLHEF-PKTZIBPZSA-N
MW452.53 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate

tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate (PubChem CID 163401958) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate
PubChem CID163401958
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Nametert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CCO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C26H29FN2O4/c1-26(2,3)33-25(31)28-20-13-15-32-22(16-20)24(30)29-14-12-17-6-4-5-7-21(17)23(29)18-8-10-19(27)11-9-18/h4-11,13,22-23H,12,14-16H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
InChIKeyPETGFCZLYVLHEF-PKTZIBPZSA-N
XLogP4.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 163401762
tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
CID 163402434
tert-butyl (2S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]morpholine-4-carboxylate
CID 163402133
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamate
CID 163402416
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401869
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2R)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401802
tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate
CID 163402245
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone
CID 170451560
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-methylsulfanyloxan-2-yl]methanone
CID 163402439

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate (CID 163401958) is tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate is CC(C)(C)OC(=O)NC1=CCO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate?
The InChIKey is PETGFCZLYVLHEF-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-26(2,3)33-25(31)28-20-13-15-32-22(16-20)24(30)29-14-12-17-6-4-5-7-21(17)23(29)18-8-10-19(27)11-9-18/h4-11,13,22-23H,12,14-16H2,1-3H3,(H,28,31)/t22-,23+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate?
tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate has a molecular weight of 452.53 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate is sourced from PubChem (CID 163401958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).