11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C28H29F2N5O — CID 98116335

IUPAC11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc([C@H]4CCCN(Cc5ccccc5F)C4)[nH]n13)CCN(Cc1ccccc1F)C2
InChIInChI=1S/C28H29F2N5O/c29-23-9-3-1-6-19(23)15-33-12-5-8-21(17-33)26-14-27-31-25-11-13-34(16-20-7-2-4-10-24(20)30)18-22(25)28(36)35(27)32-26/h1-4,6-7,9-10,14,21,32H,5,8,11-13,15-18H2/t21-/m0/s1
InChIKeyFGLUSOBOPJUBSS-NRFANRHFSA-N
MW489.57 g/mol
LogP4.24
Rot. Bonds5

About 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98116335) has the molecular formula C28H29F2N5O and a molecular weight of 489.57 g/mol. Its IUPAC name is 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98116335
Molecular FormulaC28H29F2N5O
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc([C@H]4CCCN(Cc5ccccc5F)C4)[nH]n13)CCN(Cc1ccccc1F)C2
InChIInChI=1S/C28H29F2N5O/c29-23-9-3-1-6-19(23)15-33-12-5-8-21(17-33)26-14-27-31-25-11-13-34(16-20-7-2-4-10-24(20)30)18-22(25)28(36)35(27)32-26/h1-4,6-7,9-10,14,21,32H,5,8,11-13,15-18H2/t21-/m0/s1
InChIKeyFGLUSOBOPJUBSS-NRFANRHFSA-N
XLogP4.24
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

11-(cyclopropanecarbonyl)-5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079494
11-acetyl-5-[(2S)-1-[(2-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083248
5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079843
5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079846
5-cyclopropyl-11-(3-methylbutyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579080
5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080258
5-[(3S)-1-ethylsulfonylpiperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92587689
5-(1-methylsulfonylpiperidin-3-yl)-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227267
11-propan-2-yl-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227266
5-[(3S)-1-[(2S)-2-methylbutanoyl]piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92585719
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227246
5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553141

Frequently Asked Questions

What is the IUPAC name of 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98116335) is 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc([C@H]4CCCN(Cc5ccccc5F)C4)[nH]n13)CCN(Cc1ccccc1F)C2.
What is the InChIKey of 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is FGLUSOBOPJUBSS-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29F2N5O/c29-23-9-3-1-6-19(23)15-33-12-5-8-21(17-33)26-14-27-31-25-11-13-34(16-20-7-2-4-10-24(20)30)18-22(25)28(36)35(27)32-26/h1-4,6-7,9-10,14,21,32H,5,8,11-13,15-18H2/t21-/m0/s1.
What are the key properties of 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 489.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-fluorophenyl)methyl]-5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98116335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).