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

C32H31Cl2F3N2O5 — CID 142598268

IUPAC(2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
SMILESCC[C@@H](Oc1ccc([C@H]2CN(C(C)=O)Cc3cc4c(cc3O2)CN(CC(F)(F)F)[C@H](C(=O)O)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H31Cl2F3N2O5/c1-3-28(20-6-9-25(33)26(34)11-20)43-24-7-4-19(5-8-24)30-16-38(18(2)40)15-23-10-21-12-27(31(41)42)39(17-32(35,36)37)14-22(21)13-29(23)44-30/h4-11,13,27-28,30H,3,12,14-17H2,1-2H3,(H,41,42)/t27-,28+,30+/m0/s1
InChIKeyBHSJXHJQZIRYOW-PKZQBKLLSA-N
MW651.51 g/mol
LogP7.38
Rot. Bonds7

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

(2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid (PubChem CID 142598268) has the molecular formula C32H31Cl2F3N2O5 and a molecular weight of 651.51 g/mol. Its IUPAC name is (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
PubChem CID142598268
Molecular FormulaC32H31Cl2F3N2O5
Molecular Weight651.51 g/mol
Exact Mass650.16
IUPAC Name(2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
SMILESCC[C@@H](Oc1ccc([C@H]2CN(C(C)=O)Cc3cc4c(cc3O2)CN(CC(F)(F)F)[C@H](C(=O)O)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H31Cl2F3N2O5/c1-3-28(20-6-9-25(33)26(34)11-20)43-24-7-4-19(5-8-24)30-16-38(18(2)40)15-23-10-21-12-27(31(41)42)39(17-32(35,36)37)14-22(21)13-29(23)44-30/h4-11,13,27-28,30H,3,12,14-17H2,1-2H3,(H,41,42)/t27-,28+,30+/m0/s1
InChIKeyBHSJXHJQZIRYOW-PKZQBKLLSA-N
XLogP7.38
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.51
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The IUPAC name of (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid (CID 142598268) is (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The canonical SMILES for (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid is CC[C@@H](Oc1ccc([C@H]2CN(C(C)=O)Cc3cc4c(cc3O2)CN(CC(F)(F)F)[C@H](C(=O)O)C4)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The InChIKey is BHSJXHJQZIRYOW-PKZQBKLLSA-N. The full InChI is InChI=1S/C32H31Cl2F3N2O5/c1-3-28(20-6-9-25(33)26(34)11-20)43-24-7-4-19(5-8-24)30-16-38(18(2)40)15-23-10-21-12-27(31(41)42)39(17-32(35,36)37)14-22(21)13-29(23)44-30/h4-11,13,27-28,30H,3,12,14-17H2,1-2H3,(H,41,42)/t27-,28+,30+/m0/s1.
What are the key properties of (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
(2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid has a molecular weight of 651.51 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 142598268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).