tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C48H55FN6O6 — CID 164875410

About tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875410) has the molecular formula C48H55FN6O6 and a molecular weight of 831.00 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164875410
• Molecular Formula: C48H55FN6O6
• Molecular Weight: 831.00 g/mol
• Exact Mass: 830.42
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc(O[C@H](C)[C@@H](C)OC)nc23)cc1
• InChI: InChI=1S/C48H55FN6O6/c1-9-30-13-15-31(16-14-30)26-59-44-42(41-27(2)38(49)22-39-37(41)23-50-55(39)40-12-10-11-19-58-40)35(32-17-18-32)21-36-43(44)51-46(60-29(4)28(3)57-8)52-45(36)53-24-34-20-33(53)25-54(34)47(56)61-48(5,6)7/h1,13-16,21-23,28-29,32-34,40H,10-12,17-20,24-26H2,2-8H3/t28-,29-,33+,34+,40?/m1/s1
• InChIKey: ANRKPZIDPXTRGI-YGCVCSBSSA-N
• XLogP: 9.23
• TPSA: 113.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.00
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875410) is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc(O[C@H](C)[C@@H](C)OC)nc23)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ANRKPZIDPXTRGI-YGCVCSBSSA-N. The full InChI is InChI=1S/C48H55FN6O6/c1-9-30-13-15-31(16-14-30)26-59-44-42(41-27(2)38(49)22-39-37(41)23-50-55(39)40-12-10-11-19-58-40)35(32-17-18-32)21-36-43(44)51-46(60-29(4)28(3)57-8)52-45(36)53-24-34-20-33(53)25-54(34)47(56)61-48(5,6)7/h1,13-16,21-23,28-29,32-34,40H,10-12,17-20,24-26H2,2-8H3/t28-,29-,33+,34+,40?/m1/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 831.00 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2R,3R)-3-methoxybutan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).