18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane

C32H38F2N6O3 — CID 176711806

About 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane

18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane (PubChem CID 176711806) has the molecular formula C32H38F2N6O3 and a molecular weight of 592.69 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane.

Molecular Properties

• Compound Name: 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane
• PubChem CID: 176711806
• Molecular Formula: C32H38F2N6O3
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.30
• IUPAC Name: 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane
• SMILES: C=C/C(=C\N=C(/C)C1(O)CCN(C)CC1)c1cnc2nc3c(n2c1)C1CC3N(C)C(=O)c2cccc(OC(F)F)c21.CC
• InChI: InChI=1S/C30H32F2N6O3.C2H6/c1-5-18(14-33-17(2)30(40)9-11-36(3)12-10-30)19-15-34-29-35-25-22-13-21(26(25)38(29)16-19)24-20(27(39)37(22)4)7-6-8-23(24)41-28(31)32;1-2/h5-8,14-16,21-22,28,40H,1,9-13H2,2-4H3;1-2H3/b18-14+,33-17+
• InChIKey: CUDFTJLSFGDYNZ-BUJHZYBISA-N
• XLogP: 5.46
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane?

The IUPAC name of 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane (CID 176711806) is 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane.

What is the SMILES notation for 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane?

The canonical SMILES for 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane is C=C/C(=C\N=C(/C)C1(O)CCN(C)CC1)c1cnc2nc3c(n2c1)C1CC3N(C)C(=O)c2cccc(OC(F)F)c21.CC.

What is the InChIKey of 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane?

The InChIKey is CUDFTJLSFGDYNZ-BUJHZYBISA-N. The full InChI is InChI=1S/C30H32F2N6O3.C2H6/c1-5-18(14-33-17(2)30(40)9-11-36(3)12-10-30)19-15-34-29-35-25-22-13-21(26(25)38(29)16-19)24-20(27(39)37(22)4)7-6-8-23(24)41-28(31)32;1-2/h5-8,14-16,21-22,28,40H,1,9-13H2,2-4H3;1-2H3/b18-14+,33-17+;.

What are the key properties of 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane?

18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane has a molecular weight of 592.69 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-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;ethane is sourced from PubChem (CID 176711806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).