1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol

C28H26FN5O3 — CID 58354640

IUPAC1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESOC(COc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)CN1CCOCC1
InChIInChI=1S/C28H26FN5O3/c29-23-14-32-28-27(22-12-24(31-15-25(22)33-28)19-2-1-7-30-13-19)26(23)18-3-5-21(6-4-18)37-17-20(35)16-34-8-10-36-11-9-34/h1-7,12-15,20,35H,8-11,16-17H2,(H,32,33)
InChIKeyNPVNRVUYKRQFEC-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.05
Rot. Bonds7

About 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol

1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 58354640) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID58354640
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESOC(COc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)CN1CCOCC1
InChIInChI=1S/C28H26FN5O3/c29-23-14-32-28-27(22-12-24(31-15-25(22)33-28)19-2-1-7-30-13-19)26(23)18-3-5-21(6-4-18)37-17-20(35)16-34-8-10-36-11-9-34/h1-7,12-15,20,35H,8-11,16-17H2,(H,32,33)
InChIKeyNPVNRVUYKRQFEC-UHFFFAOYSA-N
XLogP4.05
TPSA96.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol (CID 58354640) is 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol is OC(COc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)CN1CCOCC1.
What is the InChIKey of 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is NPVNRVUYKRQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c29-23-14-32-28-27(22-12-24(31-15-25(22)33-28)19-2-1-7-30-13-19)26(23)18-3-5-21(6-4-18)37-17-20(35)16-34-8-10-36-11-9-34/h1-7,12-15,20,35H,8-11,16-17H2,(H,32,33).
What are the key properties of 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol?
1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 499.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 58354640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).