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

C37H37Cl2FN2O4 — CID 142598332

IUPAC(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
SMILESCC[C@@H](Oc1ccc([C@H]2CN(CC)Cc3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)O)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H37Cl2FN2O4/c1-3-34(25-10-13-31(38)32(39)16-25)45-30-11-8-24(9-12-30)36-22-41(4-2)20-28-15-26-17-33(37(43)44)42(21-27(26)18-35(28)46-36)19-23-6-5-7-29(40)14-23/h5-16,18,33-34,36H,3-4,17,19-22H2,1-2H3,(H,43,44)/t33-,34+,36+/m0/s1
InChIKeyXMNPFHMFPFHVOA-GABYNLOESA-N
MW663.62 g/mol
LogP8.63
Rot. Bonds9

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

(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid (PubChem CID 142598332) has the molecular formula C37H37Cl2FN2O4 and a molecular weight of 663.62 g/mol. Its IUPAC name is (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
PubChem CID142598332
Molecular FormulaC37H37Cl2FN2O4
Molecular Weight663.62 g/mol
Exact Mass662.21
IUPAC Name(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
SMILESCC[C@@H](Oc1ccc([C@H]2CN(CC)Cc3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)O)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H37Cl2FN2O4/c1-3-34(25-10-13-31(38)32(39)16-25)45-30-11-8-24(9-12-30)36-22-41(4-2)20-28-15-26-17-33(37(43)44)42(21-27(26)18-35(28)46-36)19-23-6-5-7-29(40)14-23/h5-16,18,33-34,36H,3-4,17,19-22H2,1-2H3,(H,43,44)/t33-,34+,36+/m0/s1
InChIKeyXMNPFHMFPFHVOA-GABYNLOESA-N
XLogP8.63
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.62
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-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)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The IUPAC name of (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid (CID 142598332) is (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[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]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The canonical SMILES for (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid is CC[C@@H](Oc1ccc([C@H]2CN(CC)Cc3cc4c(cc3O2)CN(Cc2cccc(F)c2)[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]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
The InChIKey is XMNPFHMFPFHVOA-GABYNLOESA-N. The full InChI is InChI=1S/C37H37Cl2FN2O4/c1-3-34(25-10-13-31(38)32(39)16-25)45-30-11-8-24(9-12-30)36-22-41(4-2)20-28-15-26-17-33(37(43)44)42(21-27(26)18-35(28)46-36)19-23-6-5-7-29(40)14-23/h5-16,18,33-34,36H,3-4,17,19-22H2,1-2H3,(H,43,44)/t33-,34+,36+/m0/s1.
What are the key properties of (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid?
(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid has a molecular weight of 663.62 g/mol, XLogP of 8.63, 9 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]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 142598332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).