tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate

C39H51ClFN7O6 — CID 139345742

IUPACtert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)c2cccc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C39H51ClFN7O6/c1-38(2,3)30-22-46(15-16-47(30)37(49)54-39(4,5)6)35-23-12-11-13-27(33(23)43-36(44-35)53-29-21-45(7)20-28(29)50-8)52-34-24-19-42-48(31-14-9-10-17-51-31)26(24)18-25(41)32(34)40/h11-13,18-19,28-31H,9-10,14-17,20-22H2,1-8H3/t28-,29-,30?,31?/m1/s1
InChIKeyBPTCMBKZVXZLTP-GCFFAKTISA-N
MW768.33 g/mol
LogP7.44
Rot. Bonds7

About tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139345742) has the molecular formula C39H51ClFN7O6 and a molecular weight of 768.33 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID139345742
Molecular FormulaC39H51ClFN7O6
Molecular Weight768.33 g/mol
Exact Mass767.36
IUPAC Nametert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)c2cccc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
InChIInChI=1S/C39H51ClFN7O6/c1-38(2,3)30-22-46(15-16-47(30)37(49)54-39(4,5)6)35-23-12-11-13-27(33(23)43-36(44-35)53-29-21-45(7)20-28(29)50-8)52-34-24-19-42-48(31-14-9-10-17-51-31)26(24)18-25(41)32(34)40/h11-13,18-19,28-31H,9-10,14-17,20-22H2,1-8H3/t28-,29-,30?,31?/m1/s1
InChIKeyBPTCMBKZVXZLTP-GCFFAKTISA-N
XLogP7.44
TPSA116.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.33
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate (CID 139345742) is tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate is CO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCN(C(=O)OC(C)(C)C)C(C(C)(C)C)C2)c2cccc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1.
What is the InChIKey of tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is BPTCMBKZVXZLTP-GCFFAKTISA-N. The full InChI is InChI=1S/C39H51ClFN7O6/c1-38(2,3)30-22-46(15-16-47(30)37(49)54-39(4,5)6)35-23-12-11-13-27(33(23)43-36(44-35)53-29-21-45(7)20-28(29)50-8)52-34-24-19-42-48(31-14-9-10-17-51-31)26(24)18-25(41)32(34)40/h11-13,18-19,28-31H,9-10,14-17,20-22H2,1-8H3/t28-,29-,30?,31?/m1/s1.
What are the key properties of tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 768.33 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).