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

C28H35FN2O5 — CID 163402245

IUPACtert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate
SMILESCOC[C@@]1(NC(=O)OC(C)(C)C)CC[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1
InChIInChI=1S/C28H35FN2O5/c1-27(2,3)36-26(33)30-28(17-34-4)15-13-23(35-18-28)25(32)31-16-14-19-7-5-6-8-22(19)24(31)20-9-11-21(29)12-10-20/h5-12,23-24H,13-18H2,1-4H3,(H,30,33)/t23-,24+,28+/m1/s1
InChIKeyABJPWNBGQCHVHA-NYULUDCUSA-N
MW498.60 g/mol
LogP4.39
Rot. Bonds5

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

tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate (PubChem CID 163402245) has the molecular formula C28H35FN2O5 and a molecular weight of 498.60 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate
PubChem CID163402245
Molecular FormulaC28H35FN2O5
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Nametert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate
SMILESCOC[C@@]1(NC(=O)OC(C)(C)C)CC[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1
InChIInChI=1S/C28H35FN2O5/c1-27(2,3)36-26(33)30-28(17-34-4)15-13-23(35-18-28)25(32)31-16-14-19-7-5-6-8-22(19)24(31)20-9-11-21(29)12-10-20/h5-12,23-24H,13-18H2,1-4H3,(H,30,33)/t23-,24+,28+/m1/s1
InChIKeyABJPWNBGQCHVHA-NYULUDCUSA-N
XLogP4.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate
CID 163401958
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
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone
CID 163401945
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402424
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402238
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone
CID 170536969

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate is COC[C@@]1(NC(=O)OC(C)(C)C)CC[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1.
What is the InChIKey of tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate?
The InChIKey is ABJPWNBGQCHVHA-NYULUDCUSA-N. The full InChI is InChI=1S/C28H35FN2O5/c1-27(2,3)36-26(33)30-28(17-34-4)15-13-23(35-18-28)25(32)31-16-14-19-7-5-6-8-22(19)24(31)20-9-11-21(29)12-10-20/h5-12,23-24H,13-18H2,1-4H3,(H,30,33)/t23-,24+,28+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate?
tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate has a molecular weight of 498.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(methoxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 163402245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).