5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

About 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 174177237) has the molecular formula C35H33F2N5O3 and a molecular weight of 609.68 g/mol. Its IUPAC name is 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

Compound Name	5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
PubChem CID	174177237
Molecular Formula	C35H33F2N5O3
Molecular Weight	609.68 g/mol
Exact Mass	609.26
IUPAC Name	5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
SMILES	C#Cc1cccc2cc(O)cc(-c3cc4nc(OCC56CCCN5C[C@H](F)C6)nc5c4c(c3F)OCC3C4CCC(CN53)N4)c12
InChI	InChI=1S/C35H33F2N5O3/c1-2-19-5-3-6-20-11-23(43)12-24(29(19)20)25-13-27-30-32(31(25)37)44-17-28-26-8-7-22(38-26)16-42(28)33(30)40-34(39-27)45-18-35-9-4-10-41(35)15-21(36)14-35/h1,3,5-6,11-13,21-22,26,28,38,43H,4,7-10,14-18H2/t21-,22?,26?,28?,35?/m1/s1
InChIKey	XHXPWITZACYDGH-JFBUSXBSSA-N
XLogP	4.93
TPSA	82.98 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 174177237) is 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3cc4nc(OCC56CCCN5C[C@H](F)C6)nc5c4c(c3F)OCC3C4CCC(CN53)N4)c12.

What is the InChIKey of 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is XHXPWITZACYDGH-JFBUSXBSSA-N. The full InChI is InChI=1S/C35H33F2N5O3/c1-2-19-5-3-6-20-11-23(43)12-24(29(19)20)25-13-27-30-32(31(25)37)44-17-28-26-8-7-22(38-26)16-42(28)33(30)40-34(39-27)45-18-35-9-4-10-41(35)15-21(36)14-35/h1,3,5-6,11-13,21-22,26,28,38,43H,4,7-10,14-18H2/t21-,22?,26?,28?,35?/m1/s1.

What are the key properties of 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 609.68 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-4-[12-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 174177237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).