6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline

C55H53FN4O4 — CID 169179978

IUPAC6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline
SMILESCc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)cc2c(OC(C)(C)C)nc(OC3CCOCC3)nc2c1O[C@@H](C)c1ccccc1
InChIInChI=1S/C55H53FN4O4/c1-35-46(56)33-47-45(34-60(59-47)55(39-20-12-7-13-21-39,40-22-14-8-15-23-40)41-24-16-9-17-25-41)48(35)49-43(38-26-27-38)32-44-50(51(49)62-36(2)37-18-10-6-11-19-37)57-53(58-52(44)64-54(3,4)5)63-42-28-30-61-31-29-42/h6-25,32-34,36,38,42H,26-31H2,1-5H3/t36-/m0/s1
InChIKeyBJCUHIZKQGWEBC-BHVANESWSA-N
MW853.05 g/mol
LogP12.69
Rot. Bonds12

About 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline

6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline (PubChem CID 169179978) has the molecular formula C55H53FN4O4 and a molecular weight of 853.05 g/mol. Its IUPAC name is 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline.

Molecular Properties

Compound Name6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline
PubChem CID169179978
Molecular FormulaC55H53FN4O4
Molecular Weight853.05 g/mol
Exact Mass852.41
IUPAC Name6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline
SMILESCc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)cc2c(OC(C)(C)C)nc(OC3CCOCC3)nc2c1O[C@@H](C)c1ccccc1
InChIInChI=1S/C55H53FN4O4/c1-35-46(56)33-47-45(34-60(59-47)55(39-20-12-7-13-21-39,40-22-14-8-15-23-40)41-24-16-9-17-25-41)48(35)49-43(38-26-27-38)32-44-50(51(49)62-36(2)37-18-10-6-11-19-37)57-53(58-52(44)64-54(3,4)5)63-42-28-30-61-31-29-42/h6-25,32-34,36,38,42H,26-31H2,1-5H3/t36-/m0/s1
InChIKeyBJCUHIZKQGWEBC-BHVANESWSA-N
XLogP12.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.05
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline?
The IUPAC name of 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline (CID 169179978) is 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline.
What is the SMILES notation for 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline?
The canonical SMILES for 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline is Cc1c(F)cc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1-c1c(C2CC2)cc2c(OC(C)(C)C)nc(OC3CCOCC3)nc2c1O[C@@H](C)c1ccccc1.
What is the InChIKey of 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline?
The InChIKey is BJCUHIZKQGWEBC-BHVANESWSA-N. The full InChI is InChI=1S/C55H53FN4O4/c1-35-46(56)33-47-45(34-60(59-47)55(39-20-12-7-13-21-39,40-22-14-8-15-23-40)41-24-16-9-17-25-41)48(35)49-43(38-26-27-38)32-44-50(51(49)62-36(2)37-18-10-6-11-19-37)57-53(58-52(44)64-54(3,4)5)63-42-28-30-61-31-29-42/h6-25,32-34,36,38,42H,26-31H2,1-5H3/t36-/m0/s1.
What are the key properties of 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline?
6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline has a molecular weight of 853.05 g/mol, XLogP of 12.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]quinazoline is sourced from PubChem (CID 169179978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).