methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate

C36H35F4N5O5 — CID 166056060

About methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate

methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate (PubChem CID 166056060) has the molecular formula C36H35F4N5O5 and a molecular weight of 693.70 g/mol. Its IUPAC name is methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate
• PubChem CID: 166056060
• Molecular Formula: C36H35F4N5O5
• Molecular Weight: 693.70 g/mol
• Exact Mass: 693.26
• IUPAC Name: methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate
• SMILES: C=CC(=O)N1C[C@@H]2CN(CC(=O)OC)c3c(c4cc(F)c(-c5c(F)cccc5OF)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C36H35F4N5O5/c1-7-26(46)43-16-21-15-42(17-27(47)49-6)35-34(44(21)14-20(43)5)22-13-24(38)29(28-23(37)9-8-10-25(28)50-40)30(39)33(22)45(36(35)48)32-19(4)11-12-41-31(32)18(2)3/h7-13,18,20-21H,1,14-17H2,2-6H3/t20-,21+/m1/s1
• InChIKey: BOVFOHWFPWTHSH-RTWAWAEBSA-N
• XLogP: 5.75
• TPSA: 97.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.70
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate?

The IUPAC name of methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate (CID 166056060) is methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate?

The canonical SMILES for methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate is C=CC(=O)N1C[C@@H]2CN(CC(=O)OC)c3c(c4cc(F)c(-c5c(F)cccc5OF)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.

What is the InChIKey of methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate?

The InChIKey is BOVFOHWFPWTHSH-RTWAWAEBSA-N. The full InChI is InChI=1S/C36H35F4N5O5/c1-7-26(46)43-16-21-15-42(17-27(47)49-6)35-34(44(21)14-20(43)5)22-13-24(38)29(28-23(37)9-8-10-25(28)50-40)30(39)33(22)45(36(35)48)32-19(4)11-12-41-31(32)18(2)3/h7-13,18,20-21H,1,14-17H2,2-6H3/t20-,21+/m1/s1.

What are the key properties of methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate?

methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate has a molecular weight of 693.70 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4R,7S)-14,16-difluoro-15-(2-fluoro-6-fluorooxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetate is sourced from PubChem (CID 166056060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).