5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol

C35H35ClF2N6O3 — CID 169315203

About 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol

5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol (PubChem CID 169315203) has the molecular formula C35H35ClF2N6O3 and a molecular weight of 661.15 g/mol. Its IUPAC name is 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol
• PubChem CID: 169315203
• Molecular Formula: C35H35ClF2N6O3
• Molecular Weight: 661.15 g/mol
• Exact Mass: 660.24
• IUPAC Name: 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol
• SMILES: C=C(Cl)c1c(C)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H]5CC[C@@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C35H35ClF2N6O3/c1-17-4-5-19-10-22(45)11-23(27(19)26(17)18(2)36)30-29(38)31-28-32(44-14-21-6-7-24(39-21)25(44)15-46-33(28)40-30)42-34(41-31)47-16-35-8-3-9-43(35)13-20(37)12-35/h4-5,10-11,20-21,24-25,39,45H,2-3,6-9,12-16H2,1H3/t20-,21+,24-,25-,35+/m1/s1
• InChIKey: LCWXLYYAELJOBQ-VOWVDLHSSA-N
• XLogP: 5.86
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.15
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol?

The IUPAC name of 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol (CID 169315203) is 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol.

What is the SMILES notation for 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol?

The canonical SMILES for 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol is C=C(Cl)c1c(C)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H]5CC[C@@H](N5)[C@H]3CO4)c12.

What is the InChIKey of 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol?

The InChIKey is LCWXLYYAELJOBQ-VOWVDLHSSA-N. The full InChI is InChI=1S/C35H35ClF2N6O3/c1-17-4-5-19-10-22(45)11-23(27(19)26(17)18(2)36)30-29(38)31-28-32(44-14-21-6-7-24(39-21)25(44)15-46-33(28)40-30)42-34(41-31)47-16-35-8-3-9-43(35)13-20(37)12-35/h4-5,10-11,20-21,24-25,39,45H,2-3,6-9,12-16H2,1H3/t20-,21+,24-,25-,35+/m1/s1.

What are the key properties of 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol?

5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol has a molecular weight of 661.15 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-chloroethenyl)-4-[(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]-6-methylnaphthalen-2-ol is sourced from PubChem (CID 169315203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).