5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol

C32H31F3N4O4 — CID 174273963

About 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol

5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol (PubChem CID 174273963) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol
• PubChem CID: 174273963
• Molecular Formula: C32H31F3N4O4
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.23
• IUPAC Name: 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol
• SMILES: C=Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)O[C@@H]([C@H](C)O)CC4)c12
• InChI: InChI=1S/C32H31F3N4O4/c1-3-20-22(34)6-5-17-11-19(41)12-21(25(17)20)28-27(35)29-26-23(36-28)7-8-24(16(2)40)43-30(26)38-31(37-29)42-15-32-9-4-10-39(32)14-18(33)13-32/h3,5-6,11-12,16,18,24,40-41H,1,4,7-10,13-15H2,2H3/t16-,18+,24+,32-/m0/s1
• InChIKey: CBEACHFKPZOFKN-GVUZLWDVSA-N
• XLogP: 5.50
• TPSA: 100.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol (CID 174273963) is 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol is C=Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)O[C@@H]([C@H](C)O)CC4)c12.

What is the InChIKey of 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The InChIKey is CBEACHFKPZOFKN-GVUZLWDVSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c1-3-20-22(34)6-5-17-11-19(41)12-21(25(17)20)28-27(35)29-26-23(36-28)7-8-24(16(2)40)43-30(26)38-31(37-29)42-15-32-9-4-10-39(32)14-18(33)13-32/h3,5-6,11-12,16,18,24,40-41H,1,4,7-10,13-15H2,2H3/t16-,18+,24+,32-/m0/s1.

What are the key properties of 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol has a molecular weight of 592.62 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol is sourced from PubChem (CID 174273963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).