benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

C34H25FN2O4 — CID 12004639

IUPACbenzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIInChI=1S/C34H25FN2O4/c35-24-15-9-16-25(20-24)36-32(38)28-27-19-18-21-10-7-8-17-26(21)37(27)30(29(28)33(36)39)34(40)41-31(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-20,27-31H/t27-,28-,29-,30+/m1/s1
InChIKeyHHYXDGSXQHLUIZ-CSBHBGLHSA-N
MW544.58 g/mol
LogP5.55
Rot. Bonds5

About benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 12004639) has the molecular formula C34H25FN2O4 and a molecular weight of 544.58 g/mol. Its IUPAC name is benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

Molecular Properties

Compound Namebenzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
PubChem CID12004639
Molecular FormulaC34H25FN2O4
Molecular Weight544.58 g/mol
Exact Mass544.18
IUPAC Namebenzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIInChI=1S/C34H25FN2O4/c35-24-15-9-16-25(20-24)36-32(38)28-27-19-18-21-10-7-8-17-26(21)37(27)30(29(28)33(36)39)34(40)41-31(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-20,27-31H/t27-,28-,29-,30+/m1/s1
InChIKeyHHYXDGSXQHLUIZ-CSBHBGLHSA-N
XLogP5.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?
The IUPAC name of benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 12004639) is benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.
What is the SMILES notation for benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?
The canonical SMILES for benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21.
What is the InChIKey of benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?
The InChIKey is HHYXDGSXQHLUIZ-CSBHBGLHSA-N. The full InChI is InChI=1S/C34H25FN2O4/c35-24-15-9-16-25(20-24)36-32(38)28-27-19-18-21-10-7-8-17-26(21)37(27)30(29(28)33(36)39)34(40)41-31(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-20,27-31H/t27-,28-,29-,30+/m1/s1.
What are the key properties of benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?
benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate has a molecular weight of 544.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (10R,11S,15R,16S)-13-(3-fluorophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is sourced from PubChem (CID 12004639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).