(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C31H25ClFN5O5 — CID 6639866

About (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639866) has the molecular formula C31H25ClFN5O5 and a molecular weight of 602.02 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639866
• Molecular Formula: C31H25ClFN5O5
• Molecular Weight: 602.02 g/mol
• Exact Mass: 601.15
• IUPAC Name: (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@@H](c3ccccc3O)C1=CC2
• InChI: InChI=1S/C31H25ClFN5O5/c1-35-29(42)36-15-14-21-24(38(36)30(35)43)16-23-27(40)37(34-20-12-10-19(33)11-13-20)28(41)31(23,17-6-8-18(32)9-7-17)26(21)22-4-2-3-5-25(22)39/h2-14,23-24,26,34,39H,15-16H2,1H3/t23-,24+,26+,31+/m0/s1
• InChIKey: PQQOBCQLULUTFT-KTHXJTJTSA-N
• XLogP: 3.47
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.02
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639866) is (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@@H](c3ccccc3O)C1=CC2.

What is the InChIKey of (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is PQQOBCQLULUTFT-KTHXJTJTSA-N. The full InChI is InChI=1S/C31H25ClFN5O5/c1-35-29(42)36-15-14-21-24(38(36)30(35)43)16-23-27(40)37(34-20-12-10-19(33)11-13-20)28(41)31(23,17-6-8-18(32)9-7-17)26(21)22-4-2-3-5-25(22)39/h2-14,23-24,26,34,39H,15-16H2,1H3/t23-,24+,26+,31+/m0/s1.

What are the key properties of (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 602.02 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).