tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C48H52FN7O5 — CID 164875398

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCc1ccncc1Oc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(OCc3ccccc3)c2n1
InChIInChI=1S/C48H52FN7O5/c1-6-30-17-18-50-24-39(30)60-46-52-43-35(45(53-46)54-25-33-20-32(54)26-55(33)47(57)61-48(3,4)5)21-34(31-15-16-31)42(44(43)59-27-29-12-8-7-9-13-29)41-28(2)37(49)22-38-36(41)23-51-56(38)40-14-10-11-19-58-40/h7-9,12-13,17-18,21-24,31-33,40H,6,10-11,14-16,19-20,25-27H2,1-5H3/t32-,33-,40?/m0/s1
InChIKeyZSAUQVHRHHWKME-UIJOFPGHSA-N
MW825.99 g/mol
LogP10.20
Rot. Bonds10

About tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875398) has the molecular formula C48H52FN7O5 and a molecular weight of 825.99 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164875398
Molecular FormulaC48H52FN7O5
Molecular Weight825.99 g/mol
Exact Mass825.40
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCc1ccncc1Oc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(OCc3ccccc3)c2n1
InChIInChI=1S/C48H52FN7O5/c1-6-30-17-18-50-24-39(30)60-46-52-43-35(45(53-46)54-25-33-20-32(54)26-55(33)47(57)61-48(3,4)5)21-34(31-15-16-31)42(44(43)59-27-29-12-8-7-9-13-29)41-28(2)37(49)22-38-36(41)23-51-56(38)40-14-10-11-19-58-40/h7-9,12-13,17-18,21-24,31-33,40H,6,10-11,14-16,19-20,25-27H2,1-5H3/t32-,33-,40?/m0/s1
InChIKeyZSAUQVHRHHWKME-UIJOFPGHSA-N
XLogP10.20
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.99
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875398) is tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCc1ccncc1Oc1nc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)c2cc(C3CC3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(OCc3ccccc3)c2n1.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZSAUQVHRHHWKME-UIJOFPGHSA-N. The full InChI is InChI=1S/C48H52FN7O5/c1-6-30-17-18-50-24-39(30)60-46-52-43-35(45(53-46)54-25-33-20-32(54)26-55(33)47(57)61-48(3,4)5)21-34(31-15-16-31)42(44(43)59-27-29-12-8-7-9-13-29)41-28(2)37(49)22-38-36(41)23-51-56(38)40-14-10-11-19-58-40/h7-9,12-13,17-18,21-24,31-33,40H,6,10-11,14-16,19-20,25-27H2,1-5H3/t32-,33-,40?/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[6-cyclopropyl-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 825.99 g/mol, XLogP of 10.20, 10 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-2-[(4-ethyl-3-pyridinyl)oxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).