5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol

C30H30F3N5O4 — CID 170726898

About 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol (PubChem CID 170726898) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol
• PubChem CID: 170726898
• Molecular Formula: C30H30F3N5O4
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.22
• IUPAC Name: 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N[C@H](CO)CO4)c12
• InChI: InChI=1S/C30H30F3N5O4/c1-2-19-21(32)5-4-15-8-18(40)9-20(22(15)19)25-24(33)26-23-27(34-17(12-39)13-41-28(23)35-25)37-29(36-26)42-14-30-6-3-7-38(30)11-16(31)10-30/h4-5,8-9,16-17,39-40H,2-3,6-7,10-14H2,1H3,(H,34,36,37)/t16-,17-,30+/m1/s1
• InChIKey: VSQLBMMIQLLJSI-QRYFSLSHSA-N
• XLogP: 4.51
• TPSA: 112.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol (CID 170726898) is 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N[C@H](CO)CO4)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol?

The InChIKey is VSQLBMMIQLLJSI-QRYFSLSHSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-2-19-21(32)5-4-15-8-18(40)9-20(22(15)19)25-24(33)26-23-27(34-17(12-39)13-41-28(23)35-25)37-29(36-26)42-14-30-6-3-7-38(30)11-16(31)10-30/h4-5,8-9,16-17,39-40H,2-3,6-7,10-14H2,1H3,(H,34,36,37)/t16-,17-,30+/m1/s1.

What are the key properties of 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol has a molecular weight of 581.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-(hydroxymethyl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170726898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).