8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one

C19H17Cl2FN4O2 — CID 91890993

IUPAC8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(c1ccc(F)cc1Cl)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2
InChIInChI=1S/C19H17Cl2FN4O2/c20-14-3-1-2-4-16(14)26-18(28)23-19(24-26)7-9-25(10-8-19)17(27)13-6-5-12(22)11-15(13)21/h1-6,11,24H,7-10H2,(H,23,28)
InChIKeyYTMRRNNYSCWSIO-UHFFFAOYSA-N
MW423.28 g/mol
LogP3.80
Rot. Bonds2

About 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one

8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (PubChem CID 91890993) has the molecular formula C19H17Cl2FN4O2 and a molecular weight of 423.28 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
PubChem CID91890993
Molecular FormulaC19H17Cl2FN4O2
Molecular Weight423.28 g/mol
Exact Mass422.07
IUPAC Name8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one
SMILESO=C(c1ccc(F)cc1Cl)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2
InChIInChI=1S/C19H17Cl2FN4O2/c20-14-3-1-2-4-16(14)26-18(28)23-19(24-26)7-9-25(10-8-19)17(27)13-6-5-12(22)11-15(13)21/h1-6,11,24H,7-10H2,(H,23,28)
InChIKeyYTMRRNNYSCWSIO-UHFFFAOYSA-N
XLogP3.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one (CID 91890993) is 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is O=C(c1ccc(F)cc1Cl)N1CCC2(CC1)NC(=O)N(c1ccccc1Cl)N2.
What is the InChIKey of 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
The InChIKey is YTMRRNNYSCWSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O2/c20-14-3-1-2-4-16(14)26-18(28)23-19(24-26)7-9-25(10-8-19)17(27)13-6-5-12(22)11-15(13)21/h1-6,11,24H,7-10H2,(H,23,28).
What are the key properties of 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one?
8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one has a molecular weight of 423.28 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-fluorobenzoyl)-2-(2-chlorophenyl)-1,2,4,8-tetrazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91890993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).