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

C27H27F2N5O3 — CID 90051053

IUPAC11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCCc1cc(OC)c(F)c(N2Cc3cnc4c(cnn4Cc4ccc(OC)cc4)c3N(C)C2=O)c1F
InChIInChI=1S/C27H27F2N5O3/c1-5-6-17-11-21(37-4)23(29)25(22(17)28)33-15-18-12-30-26-20(24(18)32(2)27(33)35)13-31-34(26)14-16-7-9-19(36-3)10-8-16/h7-13H,5-6,14-15H2,1-4H3
InChIKeyRSGGJJOFCLKLPE-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.30
Rot. Bonds7

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

11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 90051053) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID90051053
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCCc1cc(OC)c(F)c(N2Cc3cnc4c(cnn4Cc4ccc(OC)cc4)c3N(C)C2=O)c1F
InChIInChI=1S/C27H27F2N5O3/c1-5-6-17-11-21(37-4)23(29)25(22(17)28)33-15-18-12-30-26-20(24(18)32(2)27(33)35)13-31-34(26)14-16-7-9-19(36-3)10-8-16/h7-13H,5-6,14-15H2,1-4H3
InChIKeyRSGGJJOFCLKLPE-UHFFFAOYSA-N
XLogP5.30
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[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)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90051053) is 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[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)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[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)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCCc1cc(OC)c(F)c(N2Cc3cnc4c(cnn4Cc4ccc(OC)cc4)c3N(C)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is RSGGJJOFCLKLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-5-6-17-11-21(37-4)23(29)25(22(17)28)33-15-18-12-30-26-20(24(18)32(2)27(33)35)13-31-34(26)14-16-7-9-19(36-3)10-8-16/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 507.54 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 90051053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).