benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate

C38H28N2O4 — CID 98508678

About benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate

benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate (PubChem CID 98508678) has the molecular formula C38H28N2O4 and a molecular weight of 576.65 g/mol. Its IUPAC name is benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
• PubChem CID: 98508678
• Molecular Formula: C38H28N2O4
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.20
• IUPAC Name: benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
• InChI: InChI=1S/C38H28N2O4/c41-36-31-32(37(42)40(36)30-21-11-18-24-12-7-9-19-28(24)30)34(39-23-22-25-13-8-10-20-29(25)33(31)39)38(43)44-35(26-14-3-1-4-15-26)27-16-5-2-6-17-27/h1-23,31-35H/t31-,32-,33+,34+/m0/s1
• InChIKey: SVSCQAOVTQLVFU-PSWJWLENSA-N
• XLogP: 6.69
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The IUPAC name of benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate (CID 98508678) is benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate.

What is the SMILES notation for benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The canonical SMILES for benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.

What is the InChIKey of benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The InChIKey is SVSCQAOVTQLVFU-PSWJWLENSA-N. The full InChI is InChI=1S/C38H28N2O4/c41-36-31-32(37(42)40(36)30-21-11-18-24-12-7-9-19-28(24)30)34(39-23-22-25-13-8-10-20-29(25)33(31)39)38(43)44-35(26-14-3-1-4-15-26)27-16-5-2-6-17-27/h1-23,31-35H/t31-,32-,33+,34+/m0/s1.

What are the key properties of benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (1S,11R,12S,16S)-14-naphthalen-1-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate is sourced from PubChem (CID 98508678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).