9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C22H21ClFN3O3 — CID 87053857

IUPAC9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cc(Cl)ccc4F)C3)C2=O)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-14-3-5-15(6-4-14)12-27-20(29)22(25-21(27)30)9-2-10-26(13-22)19(28)17-11-16(23)7-8-18(17)24/h3-8,11H,2,9-10,12-13H2,1H3,(H,25,30)
InChIKeyDYHBXTPPPRCQAL-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.51
Rot. Bonds3

About 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 87053857) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID87053857
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cc(Cl)ccc4F)C3)C2=O)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-14-3-5-15(6-4-14)12-27-20(29)22(25-21(27)30)9-2-10-26(13-22)19(28)17-11-16(23)7-8-18(17)24/h3-8,11H,2,9-10,12-13H2,1H3,(H,25,30)
InChIKeyDYHBXTPPPRCQAL-UHFFFAOYSA-N
XLogP3.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 87053857) is 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cc(Cl)ccc4F)C3)C2=O)cc1.
What is the InChIKey of 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is DYHBXTPPPRCQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-14-3-5-15(6-4-14)12-27-20(29)22(25-21(27)30)9-2-10-26(13-22)19(28)17-11-16(23)7-8-18(17)24/h3-8,11H,2,9-10,12-13H2,1H3,(H,25,30).
What are the key properties of 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 429.88 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chloro-2-fluorobenzoyl)-3-[(4-methylphenyl)methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 87053857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).