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

C23H24FN5O3 — CID 92549480

IUPAC11-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
SMILESCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H24FN5O3/c1-14(30)27-11-9-18-17(13-27)23(32)29-21(25-18)12-19(26-29)20-4-2-3-10-28(20)22(31)15-5-7-16(24)8-6-15/h5-8,12,20,26H,2-4,9-11,13H2,1H3/t20-/m0/s1
InChIKeyGXOPCZPXQVDJBH-FQEVSTJZSA-N
MW437.48 g/mol
LogP2.43
Rot. Bonds2

About 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

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 (PubChem CID 92549480) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID92549480
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name11-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
SMILESCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C23H24FN5O3/c1-14(30)27-11-9-18-17(13-27)23(32)29-21(25-18)12-19(26-29)20-4-2-3-10-28(20)22(31)15-5-7-16(24)8-6-15/h5-8,12,20,26H,2-4,9-11,13H2,1H3/t20-/m0/s1
InChIKeyGXOPCZPXQVDJBH-FQEVSTJZSA-N
XLogP2.43
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(F)cc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 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?
The InChIKey is GXOPCZPXQVDJBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-14(30)27-11-9-18-17(13-27)23(32)29-21(25-18)12-19(26-29)20-4-2-3-10-28(20)22(31)15-5-7-16(24)8-6-15/h5-8,12,20,26H,2-4,9-11,13H2,1H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.48 g/mol, XLogP of 2.43, 2 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-(4-fluorobenzoyl)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 92549480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).