1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one

C40H49FN6O3 — CID 152994658

IUPAC1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCCC2(CCN(c3nc(OC4CCN(CC)CC4)nc4c(OCC)c(-c5c(C)c(F)cc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C40H49FN6O3/c1-6-26-21-29-36(37(49-9-4)35(26)34-25(5)31(41)22-32-30(34)24-42-45-32)43-39(50-28-12-17-46(8-3)18-13-28)44-38(29)47-19-15-40(16-20-47)14-10-11-27(23-40)33(48)7-2/h6-7,21-22,24,27-28H,1-2,8-20,23H2,3-5H3,(H,42,45)
InChIKeyUWYTWFWONNLFJB-UHFFFAOYSA-N
MW680.87 g/mol
LogP8.06
Rot. Bonds10

About 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one

1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one (PubChem CID 152994658) has the molecular formula C40H49FN6O3 and a molecular weight of 680.87 g/mol. Its IUPAC name is 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one
PubChem CID152994658
Molecular FormulaC40H49FN6O3
Molecular Weight680.87 g/mol
Exact Mass680.39
IUPAC Name1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCCC2(CCN(c3nc(OC4CCN(CC)CC4)nc4c(OCC)c(-c5c(C)c(F)cc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C40H49FN6O3/c1-6-26-21-29-36(37(49-9-4)35(26)34-25(5)31(41)22-32-30(34)24-42-45-32)43-39(50-28-12-17-46(8-3)18-13-28)44-38(29)47-19-15-40(16-20-47)14-10-11-27(23-40)33(48)7-2/h6-7,21-22,24,27-28H,1-2,8-20,23H2,3-5H3,(H,42,45)
InChIKeyUWYTWFWONNLFJB-UHFFFAOYSA-N
XLogP8.06
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one (CID 152994658) is 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one is C=CC(=O)C1CCCC2(CCN(c3nc(OC4CCN(CC)CC4)nc4c(OCC)c(-c5c(C)c(F)cc6[nH]ncc56)c(C=C)cc34)CC2)C1.
What is the InChIKey of 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one?
The InChIKey is UWYTWFWONNLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN6O3/c1-6-26-21-29-36(37(49-9-4)35(26)34-25(5)31(41)22-32-30(34)24-42-45-32)43-39(50-28-12-17-46(8-3)18-13-28)44-38(29)47-19-15-40(16-20-47)14-10-11-27(23-40)33(48)7-2/h6-7,21-22,24,27-28H,1-2,8-20,23H2,3-5H3,(H,42,45).
What are the key properties of 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one?
1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one has a molecular weight of 680.87 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-ethenyl-8-ethoxy-2-(1-ethylpiperidin-4-yl)oxy-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3-azaspiro[5.5]undecan-10-yl]prop-2-en-1-one is sourced from PubChem (CID 152994658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).