benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate

C36H33NO4S — CID 57072768

IUPACbenzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate
SMILESO=C(SC[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)N2C1=O)c1ccccc1
InChIInChI=1S/C36H33NO4S/c38-34-29(24-42-36(40)27-17-8-3-9-18-27)23-28-19-10-11-20-30(28)31-21-12-22-32(37(31)34)35(39)41-33(25-13-4-1-5-14-25)26-15-6-2-7-16-26/h1-11,13-20,29,31-33H,12,21-24H2/t29-,31-,32+/m1/s1
InChIKeySGQHBWUWYIWTNN-UVQPCEMDSA-N
MW575.73 g/mol
LogP7.19
Rot. Bonds7

About benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate

benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate (PubChem CID 57072768) has the molecular formula C36H33NO4S and a molecular weight of 575.73 g/mol. Its IUPAC name is benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate
PubChem CID57072768
Molecular FormulaC36H33NO4S
Molecular Weight575.73 g/mol
Exact Mass575.21
IUPAC Namebenzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate
SMILESO=C(SC[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)N2C1=O)c1ccccc1
InChIInChI=1S/C36H33NO4S/c38-34-29(24-42-36(40)27-17-8-3-9-18-27)23-28-19-10-11-20-30(28)31-21-12-22-32(37(31)34)35(39)41-33(25-13-4-1-5-14-25)26-15-6-2-7-16-26/h1-11,13-20,29,31-33H,12,21-24H2/t29-,31-,32+/m1/s1
InChIKeySGQHBWUWYIWTNN-UVQPCEMDSA-N
XLogP7.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate?
The IUPAC name of benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate (CID 57072768) is benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate.
What is the SMILES notation for benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate?
The canonical SMILES for benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate is O=C(SC[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)N2C1=O)c1ccccc1.
What is the InChIKey of benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate?
The InChIKey is SGQHBWUWYIWTNN-UVQPCEMDSA-N. The full InChI is InChI=1S/C36H33NO4S/c38-34-29(24-42-36(40)27-17-8-3-9-18-27)23-28-19-10-11-20-30(28)31-21-12-22-32(37(31)34)35(39)41-33(25-13-4-1-5-14-25)26-15-6-2-7-16-26/h1-11,13-20,29,31-33H,12,21-24H2/t29-,31-,32+/m1/s1.
What are the key properties of benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate?
benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate has a molecular weight of 575.73 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4S,7S,12bR)-7-(benzoylsulfanylmethyl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate is sourced from PubChem (CID 57072768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).