2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol

C29H31FN6O2 — CID 122694954

IUPAC2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1ccc2c3cnc(C(C)(C)O)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C29H31FN6O2/c1-17-26(35(4)16-33-17)22-8-7-19-20-15-32-24(29(2,3)37)14-23(20)36(28(19)34-22)27(18-9-12-38-13-10-18)25-21(30)6-5-11-31-25/h5-8,11,14-16,18,27,37H,9-10,12-13H2,1-4H3
InChIKeyUAQARGRVBINJSI-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.07
Rot. Bonds5

About 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol

2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol (PubChem CID 122694954) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol
PubChem CID122694954
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1ccc2c3cnc(C(C)(C)O)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1
InChIInChI=1S/C29H31FN6O2/c1-17-26(35(4)16-33-17)22-8-7-19-20-15-32-24(29(2,3)37)14-23(20)36(28(19)34-22)27(18-9-12-38-13-10-18)25-21(30)6-5-11-31-25/h5-8,11,14-16,18,27,37H,9-10,12-13H2,1-4H3
InChIKeyUAQARGRVBINJSI-UHFFFAOYSA-N
XLogP5.07
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol?
The IUPAC name of 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol (CID 122694954) is 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol?
The canonical SMILES for 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol is Cc1ncn(C)c1-c1ccc2c3cnc(C(C)(C)O)cc3n(C(c3ncccc3F)C3CCOCC3)c2n1.
What is the InChIKey of 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol?
The InChIKey is UAQARGRVBINJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-17-26(35(4)16-33-17)22-8-7-19-20-15-32-24(29(2,3)37)14-23(20)36(28(19)34-22)27(18-9-12-38-13-10-18)25-21(30)6-5-11-31-25/h5-8,11,14-16,18,27,37H,9-10,12-13H2,1-4H3.
What are the key properties of 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol?
2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol has a molecular weight of 514.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,5-dimethylimidazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]propan-2-ol is sourced from PubChem (CID 122694954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).