5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol

C42H45F2N7O4 — CID 178065383

About 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (PubChem CID 178065383) has the molecular formula C42H45F2N7O4 and a molecular weight of 749.86 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• PubChem CID: 178065383
• Molecular Formula: C42H45F2N7O4
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.35
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CCOC7CC76)CC5)nc(N5[C@@H]6CC[C@H]5CN(CCCOC)C6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C42H45F2N7O4/c1-4-28-31(43)9-6-24-16-27(52)17-29(34(24)28)35-37(44)39-36(30-21-48(2)47-38(30)35)40(51-25-7-8-26(51)20-49(19-25)12-5-14-53-3)46-41(45-39)55-23-42(10-11-42)22-50-13-15-54-33-18-32(33)50/h1,6,9,16-17,21,25-26,32-33,52H,5,7-8,10-15,18-20,22-23H2,2-3H3/t25-,26+,32?,33?
• InChIKey: VEWNREWLOANKEY-CMUINETFSA-N
• XLogP: 5.62
• TPSA: 101.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.86
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol (CID 178065383) is 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN6CCOC7CC76)CC5)nc(N5[C@@H]6CC[C@H]5CN(CCCOC)C6)c4c4cn(C)nc34)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

The InChIKey is VEWNREWLOANKEY-CMUINETFSA-N. The full InChI is InChI=1S/C42H45F2N7O4/c1-4-28-31(43)9-6-24-16-27(52)17-29(34(24)28)35-37(44)39-36(30-21-48(2)47-38(30)35)40(51-25-7-8-26(51)20-49(19-25)12-5-14-53-3)46-41(45-39)55-23-42(10-11-42)22-50-13-15-54-33-18-32(33)50/h1,6,9,16-17,21,25-26,32-33,52H,5,7-8,10-15,18-20,22-23H2,2-3H3/t25-,26+,32?,33?.

What are the key properties of 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol has a molecular weight of 749.86 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[5-fluoro-9-[(1R,5S)-3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-7-[[1-(2-oxa-5-azabicyclo[4.1.0]heptan-5-ylmethyl)cyclopropyl]methoxy]pyrazolo[4,3-f]quinazolin-4-yl]naphthalen-2-ol is sourced from PubChem (CID 178065383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).