3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide

C36H36F3N7O4 — CID 169182166

About 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide

3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 169182166) has the molecular formula C36H36F3N7O4 and a molecular weight of 687.72 g/mol. Its IUPAC name is 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide
• PubChem CID: 169182166
• Molecular Formula: C36H36F3N7O4
• Molecular Weight: 687.72 g/mol
• Exact Mass: 687.28
• IUPAC Name: 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C3CCN(C(=O)NC)C3)CCCO4)c12
• InChI: InChI=1S/C36H36F3N7O4/c1-3-24-26(38)7-6-20-14-23(47)15-25(27(20)24)30-29(39)31-28-32(43-34(42-31)50-19-36-9-4-10-45(36)17-21(37)16-36)46(11-5-13-49-33(28)41-30)22-8-12-44(18-22)35(48)40-2/h1,6-7,14-15,21-22,47H,4-5,8-13,16-19H2,2H3,(H,40,48)/t21-,22?,36+/m1/s1
• InChIKey: KGBHIZRPKGFVOA-AINHXYKDSA-N
• XLogP: 4.77
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
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 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide?

The IUPAC name of 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide (CID 169182166) is 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide?

The canonical SMILES for 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C3CCN(C(=O)NC)C3)CCCO4)c12.

What is the InChIKey of 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide?

The InChIKey is KGBHIZRPKGFVOA-AINHXYKDSA-N. The full InChI is InChI=1S/C36H36F3N7O4/c1-3-24-26(38)7-6-20-14-23(47)15-25(27(20)24)30-29(39)31-28-32(43-34(42-31)50-19-36-9-4-10-45(36)17-21(37)16-36)46(11-5-13-49-33(28)41-30)22-8-12-44(18-22)35(48)40-2/h1,6-7,14-15,21-22,47H,4-5,8-13,16-19H2,2H3,(H,40,48)/t21-,22?,36+/m1/s1.

What are the key properties of 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide?

3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 687.72 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-14-yl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 169182166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).