ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C23H25FN4O2 — CID 166916437

IUPACethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCCOC(=O)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)CC12CC2
InChIInChI=1S/C23H25FN4O2/c1-3-30-22(29)27-11-10-26(15-23(27)8-9-23)20-13-17-14-25-28(21(17)12-16(20)2)19-6-4-18(24)5-7-19/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyPCIDMJMABKQZJG-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.28
Rot. Bonds3

About ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 166916437) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID166916437
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Nameethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCCOC(=O)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)CC12CC2
InChIInChI=1S/C23H25FN4O2/c1-3-30-22(29)27-11-10-26(15-23(27)8-9-23)20-13-17-14-25-28(21(17)12-16(20)2)19-6-4-18(24)5-7-19/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyPCIDMJMABKQZJG-UHFFFAOYSA-N
XLogP4.28
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 166916437) is ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is CCOC(=O)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)CC12CC2.
What is the InChIKey of ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is PCIDMJMABKQZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-3-30-22(29)27-11-10-26(15-23(27)8-9-23)20-13-17-14-25-28(21(17)12-16(20)2)19-6-4-18(24)5-7-19/h4-7,12-14H,3,8-11,15H2,1-2H3.
What are the key properties of ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 166916437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).