(2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol

C34H39F3N6O3 — CID 167275480

About (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol

(2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol (PubChem CID 167275480) has the molecular formula C34H39F3N6O3 and a molecular weight of 636.72 g/mol. Its IUPAC name is (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol.

Molecular Properties

• Compound Name: (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol
• PubChem CID: 167275480
• Molecular Formula: C34H39F3N6O3
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.30
• IUPAC Name: (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol
• SMILES: CCc1c(F)ccc(=C/CO)/c1=C(\C)c1nc2c3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c1F)N1C[C@@H]3CC[C@@H](N3)[C@H]1CO2
• InChI: InChI=1S/C34H39F3N6O3/c1-3-22-23(36)7-5-19(9-12-44)26(22)18(2)29-28(37)30-27-31(43-15-21-6-8-24(38-21)25(43)16-45-32(27)39-29)41-33(40-30)46-17-34-10-4-11-42(34)14-20(35)13-34/h5,7,9,20-21,24-25,38,44H,3-4,6,8,10-17H2,1-2H3/b19-9-,26-18-/t20-,21+,24-,25-,34+/m1/s1
• InChIKey: HCZNCMPXHKBXNS-QJDPLLLESA-N
• XLogP: 2.51
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol?

The IUPAC name of (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol (CID 167275480) is (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol.

What is the SMILES notation for (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol?

The canonical SMILES for (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol is CCc1c(F)ccc(=C/CO)/c1=C(\C)c1nc2c3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c1F)N1C[C@@H]3CC[C@@H](N3)[C@H]1CO2.

What is the InChIKey of (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol?

The InChIKey is HCZNCMPXHKBXNS-QJDPLLLESA-N. The full InChI is InChI=1S/C34H39F3N6O3/c1-3-22-23(36)7-5-19(9-12-44)26(22)18(2)29-28(37)30-27-31(43-15-21-6-8-24(38-21)25(43)16-45-32(27)39-29)41-33(40-30)46-17-34-10-4-11-42(34)14-20(35)13-34/h5,7,9,20-21,24-25,38,44H,3-4,6,8,10-17H2,1-2H3/b19-9-,26-18-/t20-,21+,24-,25-,34+/m1/s1.

What are the key properties of (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol?

(2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol has a molecular weight of 636.72 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol is sourced from PubChem (CID 167275480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).