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

C32H33Cl2F3N2O4 — CID 142598420

IUPACmethyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
SMILESCC[C@@H](Oc1ccc([C@H]2CN(C)Cc3cc4c(cc3O2)CN(CC(F)(F)F)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H33Cl2F3N2O4/c1-4-28(20-7-10-25(33)26(34)12-20)42-24-8-5-19(6-9-24)30-17-38(2)15-23-11-21-13-27(31(40)41-3)39(18-32(35,36)37)16-22(21)14-29(23)43-30/h5-12,14,27-28,30H,4,13,15-18H2,1-3H3/t27-,28+,30+/m0/s1
InChIKeyYHUGHBKMCBRKNV-PKZQBKLLSA-N
MW637.53 g/mol
LogP7.55
Rot. Bonds7

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

methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate (PubChem CID 142598420) has the molecular formula C32H33Cl2F3N2O4 and a molecular weight of 637.53 g/mol. Its IUPAC name is methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
PubChem CID142598420
Molecular FormulaC32H33Cl2F3N2O4
Molecular Weight637.53 g/mol
Exact Mass636.18
IUPAC Namemethyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
SMILESCC[C@@H](Oc1ccc([C@H]2CN(C)Cc3cc4c(cc3O2)CN(CC(F)(F)F)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H33Cl2F3N2O4/c1-4-28(20-7-10-25(33)26(34)12-20)42-24-8-5-19(6-9-24)30-17-38(2)15-23-11-21-13-27(31(40)41-3)39(18-32(35,36)37)16-22(21)14-29(23)43-30/h5-12,14,27-28,30H,4,13,15-18H2,1-3H3/t27-,28+,30+/m0/s1
InChIKeyYHUGHBKMCBRKNV-PKZQBKLLSA-N
XLogP7.55
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.53
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-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)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The IUPAC name of methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate (CID 142598420) is methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate is CC[C@@H](Oc1ccc([C@H]2CN(C)Cc3cc4c(cc3O2)CN(CC(F)(F)F)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The InChIKey is YHUGHBKMCBRKNV-PKZQBKLLSA-N. The full InChI is InChI=1S/C32H33Cl2F3N2O4/c1-4-28(20-7-10-25(33)26(34)12-20)42-24-8-5-19(6-9-24)30-17-38(2)15-23-11-21-13-27(31(40)41-3)39(18-32(35,36)37)16-22(21)14-29(23)43-30/h5-12,14,27-28,30H,4,13,15-18H2,1-3H3/t27-,28+,30+/m0/s1.
What are the key properties of methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate has a molecular weight of 637.53 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate is sourced from PubChem (CID 142598420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).