13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

C32H32F4N6O3 — CID 167226982

About 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 167226982) has the molecular formula C32H32F4N6O3 and a molecular weight of 624.64 g/mol. Its IUPAC name is 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

• Compound Name: 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• PubChem CID: 167226982
• Molecular Formula: C32H32F4N6O3
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.25
• IUPAC Name: 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• SMILES: C=CC(O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(F)c(c34)NCCC2C1
• InChI: InChI=1S/C32H32F4N6O3/c1-5-20(44)40-12-13-41-17(14-40)9-11-38-28-23-30(26(36)22(25(28)35)21-19(43)7-6-18(33)24(21)34)42(32(45)39-31(23)41)29-16(4)8-10-37-27(29)15(2)3/h5-8,10,15,17,20,38,43-44H,1,9,11-14H2,2-4H3
• InChIKey: PNALHGZGGLAZFJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 106.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The IUPAC name of 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 167226982) is 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

What is the SMILES notation for 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The canonical SMILES for 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(F)c(c34)NCCC2C1.

What is the InChIKey of 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The InChIKey is PNALHGZGGLAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N6O3/c1-5-20(44)40-12-13-41-17(14-40)9-11-38-28-23-30(26(36)22(25(28)35)21-19(43)7-6-18(33)24(21)34)42(32(45)39-31(23)41)29-16(4)8-10-37-27(29)15(2)3/h5-8,10,15,17,20,38,43-44H,1,9,11-14H2,2-4H3.

What are the key properties of 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 624.64 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2,3-difluoro-6-hydroxyphenyl)-12,14-difluoro-5-(1-hydroxyprop-2-enyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 167226982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).