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

C32H33Cl2F3N2O4 — CID 142598275

IUPAC(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
SMILESCC[C@@H](Oc1ccc([C@@]2(C)CN(C)Cc3cc4c(cc3O2)CN(CC(F)(F)F)[C@H](C(=O)O)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H33Cl2F3N2O4/c1-4-28(19-5-10-25(33)26(34)12-19)42-24-8-6-23(7-9-24)31(2)17-38(3)15-22-11-20-13-27(30(40)41)39(18-32(35,36)37)16-21(20)14-29(22)43-31/h5-12,14,27-28H,4,13,15-18H2,1-3H3,(H,40,41)/t27-,28+,31+/m0/s1
InChIKeyIQNNLLKFGUOMDL-WTNLLYQRSA-N
MW637.53 g/mol
LogP7.64
Rot. Bonds7

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

(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid (PubChem CID 142598275) has the molecular formula C32H33Cl2F3N2O4 and a molecular weight of 637.53 g/mol. Its IUPAC name is (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
PubChem CID142598275
Molecular FormulaC32H33Cl2F3N2O4
Molecular Weight637.53 g/mol
Exact Mass636.18
IUPAC Name(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
SMILESCC[C@@H](Oc1ccc([C@@]2(C)CN(C)Cc3cc4c(cc3O2)CN(CC(F)(F)F)[C@H](C(=O)O)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H33Cl2F3N2O4/c1-4-28(19-5-10-25(33)26(34)12-19)42-24-8-6-23(7-9-24)31(2)17-38(3)15-22-11-20-13-27(30(40)41)39(18-32(35,36)37)16-21(20)14-29(22)43-31/h5-12,14,27-28H,4,13,15-18H2,1-3H3,(H,40,41)/t27-,28+,31+/m0/s1
InChIKeyIQNNLLKFGUOMDL-WTNLLYQRSA-N
XLogP7.64
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.53
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[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)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The IUPAC name of (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid (CID 142598275) is (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The canonical SMILES for (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid is CC[C@@H](Oc1ccc([C@@]2(C)CN(C)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)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The InChIKey is IQNNLLKFGUOMDL-WTNLLYQRSA-N. The full InChI is InChI=1S/C32H33Cl2F3N2O4/c1-4-28(19-5-10-25(33)26(34)12-19)42-24-8-6-23(7-9-24)31(2)17-38(3)15-22-11-20-13-27(30(40)41)39(18-32(35,36)37)16-21(20)14-29(22)43-31/h5-12,14,27-28H,4,13,15-18H2,1-3H3,(H,40,41)/t27-,28+,31+/m0/s1.
What are the key properties of (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid has a molecular weight of 637.53 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 142598275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).