4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C32H28F4N4O3 — CID 171769932

About 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 171769932) has the molecular formula C32H28F4N4O3 and a molecular weight of 592.59 g/mol. Its IUPAC name is 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 171769932
• Molecular Formula: C32H28F4N4O3
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.21
• IUPAC Name: 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@](C)(C5)N6)nc(OC[C@]5(CO)CC5(F)F)nc4c3F)c12
• InChI: InChI=1S/C32H28F4N4O3/c1-3-17-5-4-6-18-9-20(42)10-21(24(17)18)25-23(33)11-22-27(26(25)34)37-29(43-16-31(15-41)13-32(31,35)36)38-28(22)40-12-19-7-8-30(2,14-40)39-19/h1,4-6,9-11,19,39,41-42H,7-8,12-16H2,2H3/t19-,30+,31-/m1/s1
• InChIKey: GTVCMYMIAZGOGW-MUMCFHHVSA-N
• XLogP: 5.14
• TPSA: 90.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 171769932) is 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@](C)(C5)N6)nc(OC[C@]5(CO)CC5(F)F)nc4c3F)c12.

What is the InChIKey of 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is GTVCMYMIAZGOGW-MUMCFHHVSA-N. The full InChI is InChI=1S/C32H28F4N4O3/c1-3-17-5-4-6-18-9-20(42)10-21(24(17)18)25-23(33)11-22-27(26(25)34)37-29(43-16-31(15-41)13-32(31,35)36)38-28(22)40-12-19-7-8-30(2,14-40)39-19/h1,4-6,9-11,19,39,41-42H,7-8,12-16H2,2H3/t19-,30+,31-/m1/s1.

What are the key properties of 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 592.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-6,8-difluoro-4-[(1S,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 171769932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).