(6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

C21H23F2N5O — CID 58324446

IUPAC(6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESO=C1Nc2cc(CN3CCN(c4ccc(F)cc4F)CC3)cnc2N2CCC[C@@H]12
InChIInChI=1S/C21H23F2N5O/c22-15-3-4-18(16(23)11-15)27-8-6-26(7-9-27)13-14-10-17-20(24-12-14)28-5-1-2-19(28)21(29)25-17/h3-4,10-12,19H,1-2,5-9,13H2,(H,25,29)/t19-/m0/s1
InChIKeyIJUYDXJYENPXCJ-IBGZPJMESA-N
MW399.45 g/mol
LogP2.60
Rot. Bonds3

About (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

(6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 58324446) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound Name(6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID58324446
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESO=C1Nc2cc(CN3CCN(c4ccc(F)cc4F)CC3)cnc2N2CCC[C@@H]12
InChIInChI=1S/C21H23F2N5O/c22-15-3-4-18(16(23)11-15)27-8-6-26(7-9-27)13-14-10-17-20(24-12-14)28-5-1-2-19(28)21(29)25-17/h3-4,10-12,19H,1-2,5-9,13H2,(H,25,29)/t19-/m0/s1
InChIKeyIJUYDXJYENPXCJ-IBGZPJMESA-N
XLogP2.60
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one with MolForge

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Related Compounds

3-fluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864918
3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 75236157
2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 58324427
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile
CID 75236193
N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide
CID 46864775
6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 66774479
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 76760523
N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 58324370
N-cyclopropyl-3-methyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide
CID 46864565
3-chloro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]-N-propan-2-ylbenzamide;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 67144709
(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 58324390
(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67143857

Frequently Asked Questions

What is the IUPAC name of (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 58324446) is (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.
What is the SMILES notation for (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is O=C1Nc2cc(CN3CCN(c4ccc(F)cc4F)CC3)cnc2N2CCC[C@@H]12.
What is the InChIKey of (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is IJUYDXJYENPXCJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23F2N5O/c22-15-3-4-18(16(23)11-15)27-8-6-26(7-9-27)13-14-10-17-20(24-12-14)28-5-1-2-19(28)21(29)25-17/h3-4,10-12,19H,1-2,5-9,13H2,(H,25,29)/t19-/m0/s1.
What are the key properties of (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
(6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one has a molecular weight of 399.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is sourced from PubChem (CID 58324446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).