(4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

C34H36F2N6O — CID 169254746

About (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene

(4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (PubChem CID 169254746) has the molecular formula C34H36F2N6O and a molecular weight of 582.70 g/mol. Its IUPAC name is (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

Molecular Properties

• Compound Name: (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
• PubChem CID: 169254746
• Molecular Formula: C34H36F2N6O
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.29
• IUPAC Name: (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
• SMILES: Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@H]5CC[C@H](N5)C3CC4)c12
• InChI: InChI=1S/C34H36F2N6O/c1-19-23(35)9-7-20-5-2-6-22(27(19)20)30-29(36)31-28-25(38-30)11-12-26-24-10-8-21(37-24)17-42(26)32(28)40-33(39-31)43-18-34-13-3-15-41(34)16-4-14-34/h2,5-7,9,21,24,26,37H,3-4,8,10-18H2,1H3/t21-,24-,26?/m0/s1
• InChIKey: LHOPTXLXMXCHIJ-NMLUHGRWSA-N
• XLogP: 5.69
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The IUPAC name of (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene (CID 169254746) is (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene.

What is the SMILES notation for (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The canonical SMILES for (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@H]5CC[C@H](N5)C3CC4)c12.

What is the InChIKey of (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

The InChIKey is LHOPTXLXMXCHIJ-NMLUHGRWSA-N. The full InChI is InChI=1S/C34H36F2N6O/c1-19-23(35)9-7-20-5-2-6-22(27(19)20)30-29(36)31-28-25(38-30)11-12-26-24-10-8-21(37-24)17-42(26)32(28)40-33(39-31)43-18-34-13-3-15-41(34)16-4-14-34/h2,5-7,9,21,24,26,37H,3-4,8,10-18H2,1H3/t21-,24-,26?/m0/s1.

What are the key properties of (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene?

(4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene has a molecular weight of 582.70 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 169254746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).