8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one

C21H23FN4O4 — CID 91890982

IUPAC8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)c1
InChIInChI=1S/C21H23FN4O4/c1-29-17-11-14(12-18(13-17)30-2)19(27)25-9-7-21(8-10-25)23-20(28)26(24-21)16-5-3-15(22)4-6-16/h3-6,11-13,24H,7-10H2,1-2H3,(H,23,28)
InChIKeyAKFWBZWKQGNVEE-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.51
Rot. Bonds4

About 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one

8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91890982) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91890982
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)c1
InChIInChI=1S/C21H23FN4O4/c1-29-17-11-14(12-18(13-17)30-2)19(27)25-9-7-21(8-10-25)23-20(28)26(24-21)16-5-3-15(22)4-6-16/h3-6,11-13,24H,7-10H2,1-2H3,(H,23,28)
InChIKeyAKFWBZWKQGNVEE-UHFFFAOYSA-N
XLogP2.51
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91890982) is 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is COc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)N(c2ccc(F)cc2)N3)c1.
What is the InChIKey of 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is AKFWBZWKQGNVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-29-17-11-14(12-18(13-17)30-2)19(27)25-9-7-21(8-10-25)23-20(28)26(24-21)16-5-3-15(22)4-6-16/h3-6,11-13,24H,7-10H2,1-2H3,(H,23,28).
What are the key properties of 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 414.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethoxybenzoyl)-2-(4-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91890982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).