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

C34H34F2N6O5 — CID 167409937

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

(4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167409937) has the molecular formula C34H34F2N6O5 and a molecular weight of 644.68 g/mol. Its IUPAC name is (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167409937
• Molecular Formula: C34H34F2N6O5
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.26
• IUPAC Name: (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)nc4n(-c4c(C)cc(OC)nc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C34H34F2N6O5/c1-8-25(44)40-15-22-33(45)39(6)31-30(41(22)14-18(40)5)19-13-21(36)28(26-20(35)10-9-11-23(26)43)38-32(19)42(34(31)46)29-17(4)12-24(47-7)37-27(29)16(2)3/h8-13,16,18,22,43H,1,14-15H2,2-7H3/t18-,22-/m1/s1
• InChIKey: GGBTUMQRUURGJG-XMSQKQJNSA-N
• XLogP: 4.44
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
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 (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409937) is (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)nc4n(-c4c(C)cc(OC)nc4C(C)C)c3=O)N2C[C@H]1C.

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

The InChIKey is GGBTUMQRUURGJG-XMSQKQJNSA-N. The full InChI is InChI=1S/C34H34F2N6O5/c1-8-25(44)40-15-22-33(45)39(6)31-30(41(22)14-18(40)5)19-13-21(36)28(26-20(35)10-9-11-23(26)43)38-32(19)42(34(31)46)29-17(4)12-24(47-7)37-27(29)16(2)3/h8-13,16,18,22,43H,1,14-15H2,2-7H3/t18-,22-/m1/s1.

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

(4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 644.68 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(6-methoxy-4-methyl-2-propan-2-yl-3-pyridinyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167409937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).