1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C22H25ClFN3O — CID 97398755

IUPAC1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCN(Cc2ccccc2)C12CCN(Cc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C22H25ClFN3O/c23-19-7-6-18(14-20(19)24)15-26-11-8-22(9-12-26)21(28)25-10-13-27(22)16-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,25,28)
InChIKeySBUKBPPWGVHKRO-UHFFFAOYSA-N
MW401.91 g/mol
LogP3.45
Rot. Bonds4

About 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398755) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398755
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCN(Cc2ccccc2)C12CCN(Cc1ccc(Cl)c(F)c1)CC2
InChIInChI=1S/C22H25ClFN3O/c23-19-7-6-18(14-20(19)24)15-26-11-8-22(9-12-26)21(28)25-10-13-27(22)16-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,25,28)
InChIKeySBUKBPPWGVHKRO-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495875
1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495869
8-[(4-chloro-3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 113345091
(4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97202354
1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064671
9-benzyl-2,9-diazaspiro[5.5]undecan-1-one
CID 118960394
1-[(4-chloro-3-fluorophenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 107887894
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233
1-[(4-chloro-3-fluorophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 107887895
8-[(3,4-dichlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82098563
(5aS,9aS)-8-[(4-chloro-3-fluorophenyl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
CID 124790059
3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 3688277

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398755) is 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is O=C1NCCN(Cc2ccccc2)C12CCN(Cc1ccc(Cl)c(F)c1)CC2.
What is the InChIKey of 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is SBUKBPPWGVHKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c23-19-7-6-18(14-20(19)24)15-26-11-8-22(9-12-26)21(28)25-10-13-27(22)16-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,25,28).
What are the key properties of 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 401.91 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).