6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol

C42H43F5N7O4+ — CID 169255219

About 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol

6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol (PubChem CID 169255219) has the molecular formula C42H43F5N7O4+ and a molecular weight of 804.84 g/mol. Its IUPAC name is 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol
• PubChem CID: 169255219
• Molecular Formula: C42H43F5N7O4+
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.33
• IUPAC Name: 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol
• SMILES: Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5[C@H](COc5ncccc5OC(F)(F)F)CC6)nc5c4c([n+]3C)CC[C@@H]3[C@@H]4CC[C@H](CN53)N4)c12
• InChI: InChI=1S/C42H42F5N7O4/c1-22-28(43)8-6-23-17-26(55)18-27(33(22)23)37-35(44)36-34-31(52(37)2)11-10-30-29-9-7-24(49-29)19-53(30)38(34)51-40(50-36)57-21-41-13-4-16-54(41)25(12-14-41)20-56-39-32(5-3-15-48-39)58-42(45,46)47/h3,5-6,8,15,17-18,24-25,29-30,49H,4,7,9-14,16,19-21H2,1-2H3/p+1/t24-,25+,29+,30-,41+/m1/s1
• InChIKey: NTJSZNIKOWWXDC-CVWWEHRZSA-O
• XLogP: 6.57
• TPSA: 108.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol?

The IUPAC name of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol (CID 169255219) is 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol.

What is the SMILES notation for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol?

The canonical SMILES for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol is Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5[C@H](COc5ncccc5OC(F)(F)F)CC6)nc5c4c([n+]3C)CC[C@@H]3[C@@H]4CC[C@H](CN53)N4)c12.

What is the InChIKey of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol?

The InChIKey is NTJSZNIKOWWXDC-CVWWEHRZSA-O. The full InChI is InChI=1S/C42H42F5N7O4/c1-22-28(43)8-6-23-17-26(55)18-27(33(22)23)37-35(44)36-34-31(52(37)2)11-10-30-29-9-7-24(49-29)19-53(30)38(34)51-40(50-36)57-21-41-13-4-16-54(41)25(12-14-41)20-56-39-32(5-3-15-48-39)58-42(45,46)47/h3,5-6,8,15,17-18,24-25,29-30,49H,4,7,9-14,16,19-21H2,1-2H3/p+1/t24-,25+,29+,30-,41+/m1/s1.

What are the key properties of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol?

6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol has a molecular weight of 804.84 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-12-methyl-17-[[(3S,8S)-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,16,18,20-tetraza-12-azoniapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol is sourced from PubChem (CID 169255219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).