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

C20H20F2N4O3 — CID 91891003

IUPAC8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)cc1F
InChIInChI=1S/C20H20F2N4O3/c1-29-17-6-5-13(11-16(17)22)18(27)25-9-7-20(8-10-25)23-19(28)26(24-20)15-4-2-3-14(21)12-15/h2-6,11-12,24H,7-10H2,1H3,(H,23,28)
InChIKeyGRZRKDSAYCSHIG-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.64
Rot. Bonds3

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

8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91891003) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91891003
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)cc1F
InChIInChI=1S/C20H20F2N4O3/c1-29-17-6-5-13(11-16(17)22)18(27)25-9-7-20(8-10-25)23-19(28)26(24-20)15-4-2-3-14(21)12-15/h2-6,11-12,24H,7-10H2,1H3,(H,23,28)
InChIKeyGRZRKDSAYCSHIG-UHFFFAOYSA-N
XLogP2.64
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91891003) is 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is COc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(c2cccc(F)c2)N3)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is GRZRKDSAYCSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-29-17-6-5-13(11-16(17)22)18(27)25-9-7-20(8-10-25)23-19(28)26(24-20)15-4-2-3-14(21)12-15/h2-6,11-12,24H,7-10H2,1H3,(H,23,28).
What are the key properties of 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 402.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methoxybenzoyl)-2-(3-fluorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91891003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).