6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one

C40H40FN5O4 — CID 176914947

About 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one

6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one (PubChem CID 176914947) has the molecular formula C40H40FN5O4 and a molecular weight of 673.79 g/mol. Its IUPAC name is 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one
• PubChem CID: 176914947
• Molecular Formula: C40H40FN5O4
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.31
• IUPAC Name: 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one
• SMILES: C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(=O)[nH]c(N4CC5(CCOCC5)C4)nc23)cc1
• InChI: InChI=1S/C40H40FN5O4/c1-3-25-7-9-26(10-8-25)21-50-37-35(34-24(2)31(41)19-32-30(34)20-42-46(32)33-6-4-5-15-49-33)28(27-11-12-27)18-29-36(37)43-39(44-38(29)47)45-22-40(23-45)13-16-48-17-14-40/h1,7-10,18-20,27,33H,4-6,11-17,21-23H2,2H3,(H,43,44,47)
• InChIKey: KWFMLIJTUNIFBS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one?

The IUPAC name of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one (CID 176914947) is 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one.

What is the SMILES notation for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one?

The canonical SMILES for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(=O)[nH]c(N4CC5(CCOCC5)C4)nc23)cc1.

What is the InChIKey of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one?

The InChIKey is KWFMLIJTUNIFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN5O4/c1-3-25-7-9-26(10-8-25)21-50-37-35(34-24(2)31(41)19-32-30(34)20-42-46(32)33-6-4-5-15-49-33)28(27-11-12-27)18-29-36(37)43-39(44-38(29)47)45-22-40(23-45)13-16-48-17-14-40/h1,7-10,18-20,27,33H,4-6,11-17,21-23H2,2H3,(H,43,44,47).

What are the key properties of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one?

6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one has a molecular weight of 673.79 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 176914947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).