(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide

C26H30F2N4O4 — CID 121334017

About (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide

(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide (PubChem CID 121334017) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
• PubChem CID: 121334017
• Molecular Formula: C26H30F2N4O4
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
• SMILES: CC(C)CN1C[C@@H]2CCC[C@@H]2N2C(=O)c3cc(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@]12O
• InChI: InChI=1S/C26H30F2N4O4/c1-15(2)11-31-12-17-4-3-5-21(17)32-25(35)22-9-23(33)19(13-30(22)14-26(31,32)36)24(34)29-10-16-6-7-18(27)8-20(16)28/h6-9,13,15,17,21,36H,3-5,10-12,14H2,1-2H3,(H,29,34)/t17-,21-,26-/m0/s1
• InChIKey: JPFBXKZVZVZTPC-CWVVSJDFSA-N
• XLogP: 2.30
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?

The IUPAC name of (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide (CID 121334017) is (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide.

What is the SMILES notation for (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?

The canonical SMILES for (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide is CC(C)CN1C[C@@H]2CCC[C@@H]2N2C(=O)c3cc(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@]12O.

What is the InChIKey of (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?

The InChIKey is JPFBXKZVZVZTPC-CWVVSJDFSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c1-15(2)11-31-12-17-4-3-5-21(17)32-25(35)22-9-23(33)19(13-30(22)14-26(31,32)36)24(34)29-10-16-6-7-18(27)8-20(16)28/h6-9,13,15,17,21,36H,3-5,10-12,14H2,1-2H3,(H,29,34)/t17-,21-,26-/m0/s1.

What are the key properties of (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?

(1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,15S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-17-(2-methylpropyl)-6,9-dioxo-3,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide is sourced from PubChem (CID 121334017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).