(1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide

C30H26F4N4O5 — CID 170284875

About (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide

(1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide (PubChem CID 170284875) has the molecular formula C30H26F4N4O5 and a molecular weight of 598.55 g/mol. Its IUPAC name is (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide
• PubChem CID: 170284875
• Molecular Formula: C30H26F4N4O5
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.18
• IUPAC Name: (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide
• SMILES: C/C1=N/O/C=C\[C@H](CF)N2C[C@H](C1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
• InChI: InChI=1S/C30H26F4N4O5/c1-17-9-21-14-38(20(12-31)7-8-43-36-17)30(41)26-28(42-16-18-5-3-2-4-6-18)27(39)23(15-37(21)26)29(40)35-13-22-24(33)10-19(32)11-25(22)34/h2-8,10-11,15,20-21H,9,12-14,16H2,1H3,(H,35,40)/b8-7-,36-17-/t20-,21+/m1/s1
• InChIKey: USIQPIYGOUQJHJ-ZKMCVSCSSA-N
• XLogP: 4.42
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide?

The IUPAC name of (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide (CID 170284875) is (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide.

What is the SMILES notation for (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide?

The canonical SMILES for (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide is C/C1=N/O/C=C\[C@H](CF)N2C[C@H](C1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.

What is the InChIKey of (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide?

The InChIKey is USIQPIYGOUQJHJ-ZKMCVSCSSA-N. The full InChI is InChI=1S/C30H26F4N4O5/c1-17-9-21-14-38(20(12-31)7-8-43-36-17)30(41)26-28(42-16-18-5-3-2-4-6-18)27(39)23(15-37(21)26)29(40)35-13-22-24(33)10-19(32)11-25(22)34/h2-8,10-11,15,20-21H,9,12-14,16H2,1H3,(H,35,40)/b8-7-,36-17-/t20-,21+/m1/s1.

What are the key properties of (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide?

(1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide has a molecular weight of 598.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide is sourced from PubChem (CID 170284875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).