(10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide

C30H22F3N3O4S — CID 155145770

About (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide

(10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide (PubChem CID 155145770) has the molecular formula C30H22F3N3O4S and a molecular weight of 577.58 g/mol. Its IUPAC name is (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide.

Molecular Properties

• Compound Name: (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
• PubChem CID: 155145770
• Molecular Formula: C30H22F3N3O4S
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.13
• IUPAC Name: (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C[C@@H]2CSc2ccccc21
• InChI: InChI=1S/C30H22F3N3O4S/c31-18-10-22(32)20(23(33)11-18)12-34-29(38)21-14-35-19-13-36(24-8-4-5-9-25(24)41-16-19)30(39)26(35)28(27(21)37)40-15-17-6-2-1-3-7-17/h1-11,14,19H,12-13,15-16H2,(H,34,38)/t19-/m1/s1
• InChIKey: DEYCUMLVOKBSKL-LJQANCHMSA-N
• XLogP: 5.08
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide?

The IUPAC name of (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide (CID 155145770) is (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide.

What is the SMILES notation for (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide?

The canonical SMILES for (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C[C@@H]2CSc2ccccc21.

What is the InChIKey of (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide?

The InChIKey is DEYCUMLVOKBSKL-LJQANCHMSA-N. The full InChI is InChI=1S/C30H22F3N3O4S/c31-18-10-22(32)20(23(33)11-18)12-34-29(38)21-14-35-19-13-36(24-8-4-5-9-25(24)41-16-19)30(39)26(35)28(27(21)37)40-15-17-6-2-1-3-7-17/h1-11,14,19H,12-13,15-16H2,(H,34,38)/t19-/m1/s1.

What are the key properties of (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide?

(10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide has a molecular weight of 577.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-8-thia-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide is sourced from PubChem (CID 155145770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).