methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate

C37H35Cl2FN2O5 — CID 142598407

IUPACmethyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
SMILESCC[C@@H](Oc1ccc([C@H]2CN(C)C(=O)c3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H35Cl2FN2O5/c1-4-33(24-10-13-30(38)31(39)16-24)46-28-11-8-23(9-12-28)35-21-41(2)36(43)29-15-25-17-32(37(44)45-3)42(20-26(25)18-34(29)47-35)19-22-6-5-7-27(40)14-22/h5-16,18,32-33,35H,4,17,19-21H2,1-3H3/t32-,33+,35+/m0/s1
InChIKeyMEBVPHHJSQPYKC-VUHKNJSWSA-N
MW677.60 g/mol
LogP7.97
Rot. Bonds8

About methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate

methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate (PubChem CID 142598407) has the molecular formula C37H35Cl2FN2O5 and a molecular weight of 677.60 g/mol. Its IUPAC name is methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
PubChem CID142598407
Molecular FormulaC37H35Cl2FN2O5
Molecular Weight677.60 g/mol
Exact Mass676.19
IUPAC Namemethyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
SMILESCC[C@@H](Oc1ccc([C@H]2CN(C)C(=O)c3cc4c(cc3O2)CN(Cc2cccc(F)c2)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H35Cl2FN2O5/c1-4-33(24-10-13-30(38)31(39)16-24)46-28-11-8-23(9-12-28)35-21-41(2)36(43)29-15-25-17-32(37(44)45-3)42(20-26(25)18-34(29)47-35)19-22-6-5-7-27(40)14-22/h5-16,18,32-33,35H,4,17,19-21H2,1-3H3/t32-,33+,35+/m0/s1
InChIKeyMEBVPHHJSQPYKC-VUHKNJSWSA-N
XLogP7.97
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.60
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[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]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The IUPAC name of methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate (CID 142598407) is methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[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]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate is CC[C@@H](Oc1ccc([C@H]2CN(C)C(=O)c3cc4c(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)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The InChIKey is MEBVPHHJSQPYKC-VUHKNJSWSA-N. The full InChI is InChI=1S/C37H35Cl2FN2O5/c1-4-33(24-10-13-30(38)31(39)16-24)46-28-11-8-23(9-12-28)35-21-41(2)36(43)29-15-25-17-32(37(44)45-3)42(20-26(25)18-34(29)47-35)19-22-6-5-7-27(40)14-22/h5-16,18,32-33,35H,4,17,19-21H2,1-3H3/t32-,33+,35+/m0/s1.
What are the key properties of methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate has a molecular weight of 677.60 g/mol, XLogP of 7.97, 8 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]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate is sourced from PubChem (CID 142598407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).