(11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C27H30F2N4O5 — CID 166870157

About (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870157) has the molecular formula C27H30F2N4O5 and a molecular weight of 528.56 g/mol. Its IUPAC name is (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

• Compound Name: (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
• PubChem CID: 166870157
• Molecular Formula: C27H30F2N4O5
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.22
• IUPAC Name: (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
• SMILES: C=CC(=O)N1C[C@@H]2COc3c(F)c(-c4c(O)cccc4F)nc(N4C[C@@H](O)CC4(C)C)c3C(=O)N2[C@@H](C)C1
• InChI: InChI=1S/C27H30F2N4O5/c1-5-19(36)31-10-14(2)33-15(11-31)13-38-24-21(26(33)37)25(32-12-16(34)9-27(32,3)4)30-23(22(24)29)20-17(28)7-6-8-18(20)35/h5-8,14-16,34-35H,1,9-13H2,2-4H3/t14-,15+,16-/m0/s1
• InChIKey: GZDIPWILEHIVPX-XHSDSOJGSA-N
• XLogP: 2.70
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The IUPAC name of (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870157) is (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

What is the SMILES notation for (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The canonical SMILES for (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1C[C@@H]2COc3c(F)c(-c4c(O)cccc4F)nc(N4C[C@@H](O)CC4(C)C)c3C(=O)N2[C@@H](C)C1.

What is the InChIKey of (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The InChIKey is GZDIPWILEHIVPX-XHSDSOJGSA-N. The full InChI is InChI=1S/C27H30F2N4O5/c1-5-19(36)31-10-14(2)33-15(11-31)13-38-24-21(26(33)37)25(32-12-16(34)9-27(32,3)4)30-23(22(24)29)20-17(28)7-6-8-18(20)35/h5-8,14-16,34-35H,1,9-13H2,2-4H3/t14-,15+,16-/m0/s1.

What are the key properties of (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

(11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 528.56 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).