18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

C28H24F3N5O4 — CID 176711551

About 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (PubChem CID 176711551) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
• PubChem CID: 176711551
• Molecular Formula: C28H24F3N5O4
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.18
• IUPAC Name: 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ncc(-c4cnc(C5(O)CC(C)(O)C5)c(F)c4)cn3c12
• InChI: InChI=1S/C28H24F3N5O4/c1-27(38)11-28(39,12-27)23-17(29)6-13(8-32-23)14-9-33-26-34-21-18-7-16(22(21)36(26)10-14)20-15(24(37)35(18)2)4-3-5-19(20)40-25(30)31/h3-6,8-10,16,18,25,38-39H,7,11-12H2,1-2H3
• InChIKey: YOQVKCSKXWWEQR-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 113.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?

The IUPAC name of 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (CID 176711551) is 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.

What is the SMILES notation for 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?

The canonical SMILES for 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ncc(-c4cnc(C5(O)CC(C)(O)C5)c(F)c4)cn3c12.

What is the InChIKey of 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?

The InChIKey is YOQVKCSKXWWEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-27(38)11-28(39,12-27)23-17(29)6-13(8-32-23)14-9-33-26-34-21-18-7-16(22(21)36(26)10-14)20-15(24(37)35(18)2)4-3-5-19(20)40-25(30)31/h3-6,8-10,16,18,25,38-39H,7,11-12H2,1-2H3.

What are the key properties of 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?

18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one has a molecular weight of 551.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(difluoromethoxy)-5-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).