(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C102H96F9N15O12 — CID 167617944

About (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167617944) has the molecular formula C102H96F9N15O12 and a molecular weight of 1894.96 g/mol. Its IUPAC name is (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167617944
• Molecular Formula: C102H96F9N15O12
• Molecular Weight: 1894.96 g/mol
• Exact Mass: 1893.72
• IUPAC Name: (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/3C34H32F3N5O4/c3*1-7-24(44)40-15-22-33(45)39(6)32-31(41(22)14-18(40)5)19-13-21(36)26(25-20(35)9-8-10-23(25)43)27(37)30(19)42(34(32)46)29-17(4)11-12-38-28(29)16(2)3/h3*7-13,16,18,22,43H,1,14-15H2,2-6H3/t3*18-,22-/m111/s1
• InChIKey: MAENPOSVYQXMIE-SPOWFNJHSA-N
• XLogP: 15.53
• TPSA: 296.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.96
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167617944) is (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.

What is the InChIKey of (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is MAENPOSVYQXMIE-SPOWFNJHSA-N. The full InChI is InChI=1S/3C34H32F3N5O4/c3*1-7-24(44)40-15-22-33(45)39(6)32-31(41(22)14-18(40)5)19-13-21(36)26(25-20(35)9-8-10-23(25)43)27(37)30(19)42(34(32)46)29-17(4)11-12-38-28(29)16(2)3/h3*7-13,16,18,22,43H,1,14-15H2,2-6H3/t3*18-,22-/m111/s1.

What are the key properties of (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 1894.96 g/mol, XLogP of 15.53, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167617944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).