1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

C31H35F2N3O2 — CID 110074555

IUPAC1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2c(F)cccc2F)Cc2ccccc21
InChIInChI=1S/C31H35F2N3O2/c1-23(2)20-29(37)36-17-9-16-34(21-24-10-4-3-5-11-24)18-19-35(22-25-12-6-7-15-28(25)36)31(38)30-26(32)13-8-14-27(30)33/h3-8,10-15,23H,9,16-22H2,1-2H3
InChIKeyIPULTCRSTAWPCC-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.89
Rot. Bonds5

About 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110074555) has the molecular formula C31H35F2N3O2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
PubChem CID110074555
Molecular FormulaC31H35F2N3O2
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2c(F)cccc2F)Cc2ccccc21
InChIInChI=1S/C31H35F2N3O2/c1-23(2)20-29(37)36-17-9-16-34(21-24-10-4-3-5-11-24)18-19-35(22-25-12-6-7-15-28(25)36)31(38)30-26(32)13-8-14-27(30)33/h3-8,10-15,23H,9,16-22H2,1-2H3
InChIKeyIPULTCRSTAWPCC-UHFFFAOYSA-N
XLogP5.89
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074575
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
CID 133065864
1-[9-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991544
1-[9-(5-chloropyridine-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155990156
1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067467
1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one
CID 133070677
1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074507
3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 155991527
1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991557
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991535
1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133068726

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 110074555) is 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2c(F)cccc2F)Cc2ccccc21.
What is the InChIKey of 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
The InChIKey is IPULTCRSTAWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O2/c1-23(2)20-29(37)36-17-9-16-34(21-24-10-4-3-5-11-24)18-19-35(22-25-12-6-7-15-28(25)36)31(38)30-26(32)13-8-14-27(30)33/h3-8,10-15,23H,9,16-22H2,1-2H3.
What are the key properties of 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?
1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 519.64 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110074555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).