8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C20H17Cl2N3O2 — CID 20911512

IUPAC8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O2/c21-15-6-4-13(5-7-15)17-18(26)24-20(23-17)8-10-25(11-9-20)19(27)14-2-1-3-16(22)12-14/h1-7,12H,8-11H2,(H,24,26)
InChIKeyNQOPNIOXMWPSSI-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.54
Rot. Bonds2

About 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20911512) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20911512
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O2/c21-15-6-4-13(5-7-15)17-18(26)24-20(23-17)8-10-25(11-9-20)19(27)14-2-1-3-16(22)12-14/h1-7,12H,8-11H2,(H,24,26)
InChIKeyNQOPNIOXMWPSSI-UHFFFAOYSA-N
XLogP3.54
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577431
8-(4-fluorobenzoyl)-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911545
3-(3,4-dimethylphenyl)-8-(3-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911497
8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911554
8-(4-fluorobenzoyl)-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911460
N-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
CID 20911603
3-(4-tert-butylphenyl)-8-(2-chlorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911476
3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911524
8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029512
3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
1-(3-chlorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433186

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20911512) is 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is O=C1NC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is NQOPNIOXMWPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c21-15-6-4-13(5-7-15)17-18(26)24-20(23-17)8-10-25(11-9-20)19(27)14-2-1-3-16(22)12-14/h1-7,12H,8-11H2,(H,24,26).
What are the key properties of 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 402.28 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20911512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).