5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol

C42H44F3N7O3 — CID 178038216

About 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (PubChem CID 178038216) has the molecular formula C42H44F3N7O3 and a molecular weight of 751.85 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• PubChem CID: 178038216
• Molecular Formula: C42H44F3N7O3
• Molecular Weight: 751.85 g/mol
• Exact Mass: 751.35
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CCC5CN(CC5CCCOC5)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C42H44F3N7O3/c1-3-30-33(44)10-7-25-14-29(53)15-31(34(25)30)35-37(45)39-36(32-21-49(2)48-38(32)35)40(47-41(46-39)55-23-42-11-5-12-51(42)18-26(43)16-42)52-27-8-9-28(52)20-50(19-27)17-24-6-4-13-54-22-24/h1,7,10,14-15,21,24,26-28,53H,4-6,8-9,11-13,16-20,22-23H2,2H3/t24?,26-,27?,28?,42+/m1/s1
• InChIKey: NKCNSVQOMWATPN-RJKKOGQASA-N
• XLogP: 6.34
• TPSA: 92.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.85
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (CID 178038216) is 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CCC5CN(CC5CCCOC5)C6)c4c4cn(C)nc34)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The InChIKey is NKCNSVQOMWATPN-RJKKOGQASA-N. The full InChI is InChI=1S/C42H44F3N7O3/c1-3-30-33(44)10-7-25-14-29(53)15-31(34(25)30)35-37(45)39-36(32-21-49(2)48-38(32)35)40(47-41(46-39)55-23-42-11-5-12-51(42)18-26(43)16-42)52-27-8-9-28(52)20-50(19-27)17-24-6-4-13-54-22-24/h1,7,10,14-15,21,24,26-28,53H,4-6,8-9,11-13,16-20,22-23H2,2H3/t24?,26-,27?,28?,42+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol has a molecular weight of 751.85 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methyl-9-[3-(oxan-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is sourced from PubChem (CID 178038216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).