5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

C38H39F3N6O2 — CID 176943591

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (PubChem CID 176943591) has the molecular formula C38H39F3N6O2 and a molecular weight of 668.76 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
• PubChem CID: 176943591
• Molecular Formula: C38H39F3N6O2
• Molecular Weight: 668.76 g/mol
• Exact Mass: 668.31
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H](CC=C)NC[C@@H]3[C@@H](C)[C@H]4C)c12
• InChI: InChI=1S/C38H39F3N6O2/c1-5-8-24-18-47-29(16-42-24)20(3)21(4)33-31-35(44-37(45-36(31)47)49-19-38-11-7-12-46(38)17-23(39)15-38)32(41)34(43-33)27-14-25(48)13-22-9-10-28(40)26(6-2)30(22)27/h2,5,9-10,13-14,20-21,23-24,29,42,48H,1,7-8,11-12,15-19H2,3-4H3/t20-,21+,23+,24+,29+,38-/m0/s1
• InChIKey: GYCVCXFCKKSVJQ-BKLJLSTPSA-N
• XLogP: 6.24
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.76
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (CID 176943591) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H](CC=C)NC[C@@H]3[C@@H](C)[C@H]4C)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The InChIKey is GYCVCXFCKKSVJQ-BKLJLSTPSA-N. The full InChI is InChI=1S/C38H39F3N6O2/c1-5-8-24-18-47-29(16-42-24)20(3)21(4)33-31-35(44-37(45-36(31)47)49-19-38-11-7-12-46(38)17-23(39)15-38)32(41)34(43-33)27-14-25(48)13-22-9-10-28(40)26(6-2)30(22)27/h2,5,9-10,13-14,20-21,23-24,29,42,48H,1,7-8,11-12,15-19H2,3-4H3/t20-,21+,23+,24+,29+,38-/m0/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol has a molecular weight of 668.76 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8S,9R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8,9-dimethyl-4-prop-2-enyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 176943591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).