8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate

C35H39F2NO6 — CID 142598450

IUPAC8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate
SMILESCC[C@@H](Oc1ccc([C@@H]2CCOc3cc4c(cc3C2)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C4)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C35H39F2NO6/c1-6-31(23-9-12-28(36)29(37)17-23)43-27-10-7-21(8-11-27)22-13-14-42-32-19-24-18-30(33(39)41-5)38(34(40)44-35(2,3)4)20-26(24)16-25(32)15-22/h7-12,16-17,19,22,30-31H,6,13-15,18,20H2,1-5H3/t22-,30+,31-/m1/s1
InChIKeyAJJZKJMSUSZNSM-QSSDJRQSSA-N
MW607.69 g/mol
LogP7.44
Rot. Bonds6

About 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate

8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate (PubChem CID 142598450) has the molecular formula C35H39F2NO6 and a molecular weight of 607.69 g/mol. Its IUPAC name is 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate
PubChem CID142598450
Molecular FormulaC35H39F2NO6
Molecular Weight607.69 g/mol
Exact Mass607.27
IUPAC Name8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate
SMILESCC[C@@H](Oc1ccc([C@@H]2CCOc3cc4c(cc3C2)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C4)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C35H39F2NO6/c1-6-31(23-9-12-28(36)29(37)17-23)43-27-10-7-21(8-11-27)22-13-14-42-32-19-24-18-30(33(39)41-5)38(34(40)44-35(2,3)4)20-26(24)16-25(32)15-22/h7-12,16-17,19,22,30-31H,6,13-15,18,20H2,1-5H3/t22-,30+,31-/m1/s1
InChIKeyAJJZKJMSUSZNSM-QSSDJRQSSA-N
XLogP7.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate with MolForge

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Related Compounds

2-[3-[2-[2-(3,4-dihydro-1H-isochromen-4-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 89648527
2-[4-(2,2-difluoroethoxy)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89648587
2-[4-(cyclopropylmethoxy)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89648728
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 89648886
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-(2-methoxyethoxy)phenyl]acetic acid
CID 89648946
[6-propan-2-yloxy-1-[(4-propan-2-yloxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 137646082
1-[(4-Methoxyphenoxy)methyl]-6-propan-2-yloxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinolin-3-one
CID 156010731
2-[3-[5-fluoro-2-[(2-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611838
2-[3-[2-[(2,3-difluorophenyl)methoxycarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611839
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid
CID 71611969
2-[3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 71612098
2-[3-(5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenyl]acetic acid
CID 71612218

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate (CID 142598450) is 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate is CC[C@@H](Oc1ccc([C@@H]2CCOc3cc4c(cc3C2)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C4)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate?
The InChIKey is AJJZKJMSUSZNSM-QSSDJRQSSA-N. The full InChI is InChI=1S/C35H39F2NO6/c1-6-31(23-9-12-28(36)29(37)17-23)43-27-10-7-21(8-11-27)22-13-14-42-32-19-24-18-30(33(39)41-5)38(34(40)44-35(2,3)4)20-26(24)16-25(32)15-22/h7-12,16-17,19,22,30-31H,6,13-15,18,20H2,1-5H3/t22-,30+,31-/m1/s1.
What are the key properties of 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate?
8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate has a molecular weight of 607.69 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 9-O-methyl (4S,9S)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate is sourced from PubChem (CID 142598450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).