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

C23H26FN5O2 — CID 98083248

IUPAC11-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
SMILESCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4ccccc4F)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H26FN5O2/c1-15(30)27-11-9-19-17(14-27)23(31)29-22(25-19)12-20(26-29)21-8-4-5-10-28(21)13-16-6-2-3-7-18(16)24/h2-3,6-7,12,21,26H,4-5,8-11,13-14H2,1H3/t21-/m0/s1
InChIKeyWUFPDDPRHAIWPF-NRFANRHFSA-N
MW423.49 g/mol
LogP2.79
Rot. Bonds3

About 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

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 (PubChem CID 98083248) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID98083248
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name11-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
SMILESCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4ccccc4F)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H26FN5O2/c1-15(30)27-11-9-19-17(14-27)23(31)29-22(25-19)12-20(26-29)21-8-4-5-10-28(21)13-16-6-2-3-7-18(16)24/h2-3,6-7,12,21,26H,4-5,8-11,13-14H2,1H3/t21-/m0/s1
InChIKeyWUFPDDPRHAIWPF-NRFANRHFSA-N
XLogP2.79
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

11-acetyl-5-[1-[(2-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229152
11-acetyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229137
5-[(2R)-1-[(2-hydroxy-4-methylphenyl)methyl]piperidin-2-yl]-11-propanoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079995
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079945
11-acetyl-5-[(2R)-1-acetylpiperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549463
11-acetyl-5-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549480
5-[1-[(2-hydroxyphenyl)methyl]piperidin-2-yl]-12-propanoyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227179
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083421
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-methylpropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553013
11-(2-methylpropanoyl)-5-[(2S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98079932
5-[(2R)-1-acetylpiperidin-2-yl]-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92553127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4ccccc4F)[nH]n3c(=O)c2C1.
What is the InChIKey of 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?
The InChIKey is WUFPDDPRHAIWPF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-15(30)27-11-9-19-17(14-27)23(31)29-22(25-19)12-20(26-29)21-8-4-5-10-28(21)13-16-6-2-3-7-18(16)24/h2-3,6-7,12,21,26H,4-5,8-11,13-14H2,1H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.49 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98083248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).