methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate

C38H37Cl2FN2O5 — CID 142598279

IUPACmethyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
SMILESCC[C@H](Oc1ccc([C@H]2CN(C(C)=O)Cc3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H37Cl2FN2O5/c1-4-35(26-10-13-32(39)33(40)16-26)47-31-11-8-25(9-12-31)37-22-42(23(2)44)21-29-15-27-17-34(38(45)46-3)43(20-28(27)18-36(29)48-37)19-24-6-5-7-30(41)14-24/h5-16,18,34-35,37H,4,17,19-22H2,1-3H3/t34-,35-,37+/m0/s1
InChIKeyHAAAAEJCPTYWKI-VUNSNMIUSA-N
MW691.63 g/mol
LogP8.24
Rot. Bonds8

About methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate

methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate (PubChem CID 142598279) has the molecular formula C38H37Cl2FN2O5 and a molecular weight of 691.63 g/mol. Its IUPAC name is methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
PubChem CID142598279
Molecular FormulaC38H37Cl2FN2O5
Molecular Weight691.63 g/mol
Exact Mass690.21
IUPAC Namemethyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
SMILESCC[C@H](Oc1ccc([C@H]2CN(C(C)=O)Cc3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H37Cl2FN2O5/c1-4-35(26-10-13-32(39)33(40)16-26)47-31-11-8-25(9-12-31)37-22-42(23(2)44)21-29-15-27-17-34(38(45)46-3)43(20-28(27)18-36(29)48-37)19-24-6-5-7-30(41)14-24/h5-16,18,34-35,37H,4,17,19-22H2,1-3H3/t34-,35-,37+/m0/s1
InChIKeyHAAAAEJCPTYWKI-VUNSNMIUSA-N
XLogP8.24
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.63
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The IUPAC name of methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate (CID 142598279) is methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate is CC[C@H](Oc1ccc([C@H]2CN(C(C)=O)Cc3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The InChIKey is HAAAAEJCPTYWKI-VUNSNMIUSA-N. The full InChI is InChI=1S/C38H37Cl2FN2O5/c1-4-35(26-10-13-32(39)33(40)16-26)47-31-11-8-25(9-12-31)37-22-42(23(2)44)21-29-15-27-17-34(38(45)46-3)43(20-28(27)18-36(29)48-37)19-24-6-5-7-30(41)14-24/h5-16,18,34-35,37H,4,17,19-22H2,1-3H3/t34-,35-,37+/m0/s1.
What are the key properties of methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate has a molecular weight of 691.63 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate is sourced from PubChem (CID 142598279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).