3-[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]-N,N,2-trimethylpropan-1-amine

C27H26FN5O — CID 58354633

IUPAC3-[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]-N,N,2-trimethylpropan-1-amine
SMILESCC(COc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)CN(C)C
InChIInChI=1S/C27H26FN5O/c1-17(15-33(2)3)16-34-20-8-6-18(7-9-20)25-22(28)13-31-27-26(25)21-11-23(30-14-24(21)32-27)19-5-4-10-29-12-19/h4-14,17H,15-16H2,1-3H3,(H,31,32)
InChIKeyDYKLJQFJBPKHET-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.56
Rot. Bonds7

About 3-[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]-N,N,2-trimethylpropan-1-amine

3-[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]-N,N,2-trimethylpropan-1-amine (PubChem CID 58354633) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[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]-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name3-[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]-N,N,2-trimethylpropan-1-amine
PubChem CID58354633
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name3-[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]-N,N,2-trimethylpropan-1-amine
SMILESCC(COc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)CN(C)C
InChIInChI=1S/C27H26FN5O/c1-17(15-33(2)3)16-34-20-8-6-18(7-9-20)25-22(28)13-31-27-26(25)21-11-23(30-14-24(21)32-27)19-5-4-10-29-12-19/h4-14,17H,15-16H2,1-3H3,(H,31,32)
InChIKeyDYKLJQFJBPKHET-UHFFFAOYSA-N
XLogP5.56
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[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]-N,N,2-trimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-N,N,2-trimethylpropan-1-amine?
The IUPAC name of 3-[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]-N,N,2-trimethylpropan-1-amine (CID 58354633) is 3-[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]-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for 3-[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]-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for 3-[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]-N,N,2-trimethylpropan-1-amine is CC(COc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)CN(C)C.
What is the InChIKey of 3-[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]-N,N,2-trimethylpropan-1-amine?
The InChIKey is DYKLJQFJBPKHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-17(15-33(2)3)16-34-20-8-6-18(7-9-20)25-22(28)13-31-27-26(25)21-11-23(30-14-24(21)32-27)19-5-4-10-29-12-19/h4-14,17H,15-16H2,1-3H3,(H,31,32).
What are the key properties of 3-[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]-N,N,2-trimethylpropan-1-amine?
3-[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]-N,N,2-trimethylpropan-1-amine has a molecular weight of 455.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-N,N,2-trimethylpropan-1-amine is sourced from PubChem (CID 58354633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).