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

C34H33F3N6O3 — CID 176612617

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

(6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol (PubChem CID 176612617) has the molecular formula C34H33F3N6O3 and a molecular weight of 630.67 g/mol. Its IUPAC name is (6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol.

Molecular Properties

• Compound Name: (6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
• PubChem CID: 176612617
• Molecular Formula: C34H33F3N6O3
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.26
• IUPAC Name: (6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCC[C@@](C)(O)[C@H]3CN4)c12
• InChI: InChI=1S/C34H33F3N6O3/c1-3-21-23(36)7-6-18-12-20(44)13-22(25(18)21)28-27(37)29-26-30(39-28)38-15-24-33(2,45)8-4-11-43(24)31(26)41-32(40-29)46-17-34-9-5-10-42(34)16-19(35)14-34/h1,6-7,12-13,19,24,44-45H,4-5,8-11,14-17H2,2H3,(H,38,39)/t19-,24-,33-,34+/m1/s1
• InChIKey: NBHQVAAEJYYJNX-FMFDFZQRSA-N
• XLogP: 4.91
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol (CID 176612617) is (6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol.

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

The canonical SMILES for (6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCC[C@@](C)(O)[C@H]3CN4)c12.

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

The InChIKey is NBHQVAAEJYYJNX-FMFDFZQRSA-N. The full InChI is InChI=1S/C34H33F3N6O3/c1-3-21-23(36)7-6-18-12-20(44)13-22(25(18)21)28-27(37)29-26-30(39-28)38-15-24-33(2,45)8-4-11-43(24)31(26)41-32(40-29)46-17-34-9-5-10-42(34)16-19(35)14-34/h1,6-7,12-13,19,24,44-45H,4-5,8-11,14-17H2,2H3,(H,38,39)/t19-,24-,33-,34+/m1/s1.

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

(6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol has a molecular weight of 630.67 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol is sourced from PubChem (CID 176612617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).