18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C27H27F2N5O4 — CID 176711641

About 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711641) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176711641
• Molecular Formula: C27H27F2N5O4
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3cnc(C4=CC(=O)N(C(C)(C)CO)CC4)cc3c12
• InChI: InChI=1S/C27H27F2N5O4/c1-27(2,12-35)33-8-7-14(9-21(33)36)17-11-18-23-16-10-19(24(23)31-34(18)13-30-17)32(3)25(37)15-5-4-6-20(22(15)16)38-26(28)29/h4-6,9,11,13,16,19,26,35H,7-8,10,12H2,1-3H3
• InChIKey: BTXXSRFVIOCTQX-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711641) is 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3cnc(C4=CC(=O)N(C(C)(C)CO)CC4)cc3c12.

What is the InChIKey of 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is BTXXSRFVIOCTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c1-27(2,12-35)33-8-7-14(9-21(33)36)17-11-18-23-16-10-19(24(23)31-34(18)13-30-17)32(3)25(37)15-5-4-6-20(22(15)16)38-26(28)29/h4-6,9,11,13,16,19,26,35H,7-8,10,12H2,1-3H3.

What are the key properties of 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 523.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(difluoromethoxy)-5-[1-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-2,3-dihydropyridin-4-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).