tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H26F2N2O4 — CID 67271834

IUPACtert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1[C@H]1OC(=O)N[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H26F2N2O4/c1-24(2,3)32-23(30)28-13-16-7-5-4-6-15(16)11-20(28)21-19(27-22(29)31-21)10-14-8-17(25)12-18(26)9-14/h4-9,12,19-21H,10-11,13H2,1-3H3,(H,27,29)/t19-,20?,21-/m0/s1
InChIKeyWWXZCUBHNHZPSN-YSTUSHMSSA-N
MW444.48 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67271834) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67271834
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Nametert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1[C@H]1OC(=O)N[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H26F2N2O4/c1-24(2,3)32-23(30)28-13-16-7-5-4-6-15(16)11-20(28)21-19(27-22(29)31-21)10-14-8-17(25)12-18(26)9-14/h4-9,12,19-21H,10-11,13H2,1-3H3,(H,27,29)/t19-,20?,21-/m0/s1
InChIKeyWWXZCUBHNHZPSN-YSTUSHMSSA-N
XLogP4.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

Snap-7915
CID 9830741
(4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 71452768
(4R,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 53779053
Ayu4834bvr
CID 11192477
(4R,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 102012413
(2S,7S,11bS)-7-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281109
(2S,7R,11bS)-7-methylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281110
(2S,7S,11bS)-7-methylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281129
(2R,11bS)-spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281188
(2S,11bS)-6-methylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281235
(2R,3S,11bS)-3-ethylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281236
(2S,11bS)-spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67271834) is tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2CC1[C@H]1OC(=O)N[C@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WWXZCUBHNHZPSN-YSTUSHMSSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-24(2,3)32-23(30)28-13-16-7-5-4-6-15(16)11-20(28)21-19(27-22(29)31-21)10-14-8-17(25)12-18(26)9-14/h4-9,12,19-21H,10-11,13H2,1-3H3,(H,27,29)/t19-,20?,21-/m0/s1.
What are the key properties of tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67271834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).