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

C37H37Cl2FN2O4 — CID 142598303

IUPACmethyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-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(Cc2cccc(F)c2)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H37Cl2FN2O4/c1-4-34(25-10-13-31(38)32(39)16-25)45-30-11-8-24(9-12-30)36-22-41(2)20-28-15-26-17-33(37(43)44-3)42(21-27(26)18-35(28)46-36)19-23-6-5-7-29(40)14-23/h5-16,18,33-34,36H,4,17,19-22H2,1-3H3/t33-,34+,36+/m0/s1
InChIKeyNQOQNBCBQIWJAY-GABYNLOESA-N
MW663.62 g/mol
LogP8.33
Rot. Bonds8

About methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-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]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate (PubChem CID 142598303) has the molecular formula C37H37Cl2FN2O4 and a molecular weight of 663.62 g/mol. Its IUPAC name is methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-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]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
PubChem CID142598303
Molecular FormulaC37H37Cl2FN2O4
Molecular Weight663.62 g/mol
Exact Mass662.21
IUPAC Namemethyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-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(Cc2cccc(F)c2)[C@H](C(=O)OC)C4)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H37Cl2FN2O4/c1-4-34(25-10-13-31(38)32(39)16-25)45-30-11-8-24(9-12-30)36-22-41(2)20-28-15-26-17-33(37(43)44-3)42(21-27(26)18-35(28)46-36)19-23-6-5-7-29(40)14-23/h5-16,18,33-34,36H,4,17,19-22H2,1-3H3/t33-,34+,36+/m0/s1
InChIKeyNQOQNBCBQIWJAY-GABYNLOESA-N
XLogP8.33
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.62
LogP ≤ 58.33
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-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]-9-[(3-fluorophenyl)methyl]-4-methyl-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]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate (CID 142598303) is methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-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]-9-[(3-fluorophenyl)methyl]-4-methyl-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]-9-[(3-fluorophenyl)methyl]-4-methyl-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(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-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate?
The InChIKey is NQOQNBCBQIWJAY-GABYNLOESA-N. The full InChI is InChI=1S/C37H37Cl2FN2O4/c1-4-34(25-10-13-31(38)32(39)16-25)45-30-11-8-24(9-12-30)36-22-41(2)20-28-15-26-17-33(37(43)44-3)42(21-27(26)18-35(28)46-36)19-23-6-5-7-29(40)14-23/h5-16,18,33-34,36H,4,17,19-22H2,1-3H3/t33-,34+,36+/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-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]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate has a molecular weight of 663.62 g/mol, XLogP of 8.33, 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-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate is sourced from PubChem (CID 142598303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).