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

C22H26FN3O — CID 97495875

IUPAC1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCN(Cc2ccccc2)C12CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C22H26FN3O/c23-20-8-4-7-19(15-20)16-25-12-9-22(10-13-25)21(27)24-11-14-26(22)17-18-5-2-1-3-6-18/h1-8,15H,9-14,16-17H2,(H,24,27)
InChIKeyAULHOXQSJMEGBB-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.79
Rot. Bonds4

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

1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495875) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495875
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCN(Cc2ccccc2)C12CCN(Cc1cccc(F)c1)CC2
InChIInChI=1S/C22H26FN3O/c23-20-8-4-7-19(15-20)16-25-12-9-22(10-13-25)21(27)24-11-14-26(22)17-18-5-2-1-3-6-18/h1-8,15H,9-14,16-17H2,(H,24,27)
InChIKeyAULHOXQSJMEGBB-UHFFFAOYSA-N
XLogP2.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398755
1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495869
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42843935
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 14479853
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
9-benzyl-2,9-diazaspiro[5.5]undecan-1-one
CID 118960394
3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 3688277
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 163326429
4-benzyl-10-[(3-fluorophenyl)methyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986291

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495875) is 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is O=C1NCCN(Cc2ccccc2)C12CCN(Cc1cccc(F)c1)CC2.
What is the InChIKey of 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is AULHOXQSJMEGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c23-20-8-4-7-19(15-20)16-25-12-9-22(10-13-25)21(27)24-11-14-26(22)17-18-5-2-1-3-6-18/h1-8,15H,9-14,16-17H2,(H,24,27).
What are the key properties of 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 367.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).