11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C29H34F2N8O2 — CID 90051215

IUPAC11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCCc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CN5CCN(C)CC5)cc4c3N(c3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C29H34F2N8O2/c1-5-6-18-11-23(41-4)25(31)27(24(18)30)38-15-19-13-32-28-22(12-20(34-28)16-37-9-7-35(2)8-10-37)26(19)39(29(38)40)21-14-33-36(3)17-21/h11-14,17H,5-10,15-16H2,1-4H3,(H,32,34)
InChIKeyAKZMGSCHUFMCRS-UHFFFAOYSA-N
MW564.64 g/mol
LogP4.56
Rot. Bonds7

About 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 90051215) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID90051215
Molecular FormulaC29H34F2N8O2
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Name11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCCc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CN5CCN(C)CC5)cc4c3N(c3cnn(C)c3)C2=O)c1F
InChIInChI=1S/C29H34F2N8O2/c1-5-6-18-11-23(41-4)25(31)27(24(18)30)38-15-19-13-32-28-22(12-20(34-28)16-37-9-7-35(2)8-10-37)26(19)39(29(38)40)21-14-33-36(3)17-21/h11-14,17H,5-10,15-16H2,1-4H3,(H,32,34)
InChIKeyAKZMGSCHUFMCRS-UHFFFAOYSA-N
XLogP4.56
TPSA85.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90051215) is 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCCc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CN5CCN(C)CC5)cc4c3N(c3cnn(C)c3)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is AKZMGSCHUFMCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-5-6-18-11-23(41-4)25(31)27(24(18)30)38-15-19-13-32-28-22(12-20(34-28)16-37-9-7-35(2)8-10-37)26(19)39(29(38)40)21-14-33-36(3)17-21/h11-14,17H,5-10,15-16H2,1-4H3,(H,32,34).
What are the key properties of 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 564.64 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 90051215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).