tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C42H52F3N7O5 — CID 146597964

About tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 146597964) has the molecular formula C42H52F3N7O5 and a molecular weight of 791.92 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 146597964
• Molecular Formula: C42H52F3N7O5
• Molecular Weight: 791.92 g/mol
• Exact Mass: 791.40
• IUPAC Name: tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: C=Cc1cc2c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc(OC[C@@H]3CCCN3C)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1
• InChI: InChI=1S/C42H52F3N7O5/c1-7-27-19-29-35(36(56-25-42(43,44)45)34(27)33-26(2)13-14-31-30(33)20-46-52(31)32-12-8-9-18-54-32)47-38(55-21-28-11-10-16-49(28)6)48-37(29)50-17-15-41(22-50)23-51(24-41)39(53)57-40(3,4)5/h7,13-14,19-20,28,32H,1,8-12,15-18,21-25H2,2-6H3/t28-,32?/m0/s1
• InChIKey: BRZMBDHXCAPGMU-MLAKCTNMSA-N
• XLogP: 8.16
• TPSA: 107.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.92
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 146597964) is tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is C=Cc1cc2c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc(OC[C@@H]3CCCN3C)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1cnn2C1CCCCO1.

What is the InChIKey of tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is BRZMBDHXCAPGMU-MLAKCTNMSA-N. The full InChI is InChI=1S/C42H52F3N7O5/c1-7-27-19-29-35(36(56-25-42(43,44)45)34(27)33-26(2)13-14-31-30(33)20-46-52(31)32-12-8-9-18-54-32)47-38(55-21-28-11-10-16-49(28)6)48-37(29)50-17-15-41(22-50)23-51(24-41)39(53)57-40(3,4)5/h7,13-14,19-20,28,32H,1,8-12,15-18,21-25H2,2-6H3/t28-,32?/m0/s1.

What are the key properties of tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 791.92 g/mol, XLogP of 8.16, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-ethenyl-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 146597964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).