11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C22H22F2N4O4 — CID 72947180

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N([C@@H]3CCC[C@H]3O)C2=O)c1F
InChIInChI=1S/C22H22F2N4O4/c1-31-15-8-16(32-2)18(24)20(17(15)23)27-10-11-9-26-21-12(6-7-25-21)19(11)28(22(27)30)13-4-3-5-14(13)29/h6-9,13-14,29H,3-5,10H2,1-2H3,(H,25,26)/t13-,14-/m1/s1
InChIKeyILNCSRUGKNZIBY-ZIAGYGMSSA-N
MW444.44 g/mol
LogP3.72
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72947180) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-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-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72947180
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N([C@@H]3CCC[C@H]3O)C2=O)c1F
InChIInChI=1S/C22H22F2N4O4/c1-31-15-8-16(32-2)18(24)20(17(15)23)27-10-11-9-26-21-12(6-7-25-21)19(11)28(22(27)30)13-4-3-5-14(13)29/h6-9,13-14,29H,3-5,10H2,1-2H3,(H,25,26)/t13-,14-/m1/s1
InChIKeyILNCSRUGKNZIBY-ZIAGYGMSSA-N
XLogP3.72
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-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-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-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-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72947180) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-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-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-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-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N([C@@H]3CCC[C@H]3O)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is ILNCSRUGKNZIBY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-31-15-8-16(32-2)18(24)20(17(15)23)27-10-11-9-26-21-12(6-7-25-21)19(11)28(22(27)30)13-4-3-5-14(13)29/h6-9,13-14,29H,3-5,10H2,1-2H3,(H,25,26)/t13-,14-/m1/s1.
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 444.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-[(1R,2R)-2-hydroxycyclopentyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72947180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).