4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C37H38F2N6O3 — CID 174185179

About 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 174185179) has the molecular formula C37H38F2N6O3 and a molecular weight of 652.75 g/mol. Its IUPAC name is 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 174185179
• Molecular Formula: C37H38F2N6O3
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.30
• IUPAC Name: 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7NCCOC7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C37H38F2N6O3/c1-2-21-4-3-5-22-12-25(46)13-26(31(21)22)32-28(38)14-27-34(33(32)39)42-36(43-35(27)45-15-23-6-7-24(16-45)41-23)48-20-37(8-9-37)19-44-17-29-30(18-44)47-11-10-40-29/h1,3-5,12-14,23-24,29-30,40-41,46H,6-11,15-20H2
• InChIKey: UZVSOPUGCXXXDX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 95.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	4.19
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 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 174185179) is 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7NCCOC7C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is UZVSOPUGCXXXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N6O3/c1-2-21-4-3-5-22-12-25(46)13-26(31(21)22)32-28(38)14-27-34(33(32)39)42-36(43-35(27)45-15-23-6-7-24(16-45)41-23)48-20-37(8-9-37)19-44-17-29-30(18-44)47-11-10-40-29/h1,3-5,12-14,23-24,29-30,40-41,46H,6-11,15-20H2.

What are the key properties of 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 652.75 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 174185179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).