4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol

C41H48F3N7O3 — CID 176790498

About 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol

4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol (PubChem CID 176790498) has the molecular formula C41H48F3N7O3 and a molecular weight of 743.88 g/mol. Its IUPAC name is 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol
• PubChem CID: 176790498
• Molecular Formula: C41H48F3N7O3
• Molecular Weight: 743.88 g/mol
• Exact Mass: 743.38
• IUPAC Name: 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(-c3c(F)c4c5c(nc(OCC67CC(F)CN6CC(CN6CCN(C)CC6)C7)nc5c3F)N3CC5CCC(N5)C3CO4)c12
• InChI: InChI=1S/C41H48F3N7O3/c1-3-24-5-4-6-25-13-28(52)14-29(32(24)25)33-35(43)37-34-38(36(33)44)53-21-31-30-8-7-27(45-30)20-51(31)39(34)47-40(46-37)54-22-41-15-23(18-50(41)19-26(42)16-41)17-49-11-9-48(2)10-12-49/h4-6,13-14,23,26-27,30-31,45,52H,3,7-12,15-22H2,1-2H3
• InChIKey: VKXQAZOPXHTOHB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.88
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol?

The IUPAC name of 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol (CID 176790498) is 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol.

What is the SMILES notation for 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol?

The canonical SMILES for 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3c(F)c4c5c(nc(OCC67CC(F)CN6CC(CN6CCN(C)CC6)C7)nc5c3F)N3CC5CCC(N5)C3CO4)c12.

What is the InChIKey of 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol?

The InChIKey is VKXQAZOPXHTOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N7O3/c1-3-24-5-4-6-25-13-28(52)14-29(32(24)25)33-35(43)37-34-38(36(33)44)53-21-31-30-8-7-27(45-30)20-51(31)39(34)47-40(46-37)54-22-41-15-23(18-50(41)19-26(42)16-41)17-49-11-9-48(2)10-12-49/h4-6,13-14,23,26-27,30-31,45,52H,3,7-12,15-22H2,1-2H3.

What are the key properties of 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol?

4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 743.88 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12,14-difluoro-17-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 176790498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).