N,N-diethyl-2-[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]ethanamine

C27H26FN5O — CID 58354692

IUPACN,N-diethyl-2-[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]ethanamine
SMILESCCN(CC)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C27H26FN5O/c1-3-33(4-2)12-13-34-20-9-7-18(8-10-20)25-22(28)16-31-27-26(25)21-14-23(30-17-24(21)32-27)19-6-5-11-29-15-19/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,31,32)
InChIKeyVYPAOXVKCIAUGE-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.70
Rot. Bonds8

About N,N-diethyl-2-[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]ethanamine

N,N-diethyl-2-[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]ethanamine (PubChem CID 58354692) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is N,N-diethyl-2-[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]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[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]ethanamine
PubChem CID58354692
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC NameN,N-diethyl-2-[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]ethanamine
SMILESCCN(CC)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C27H26FN5O/c1-3-33(4-2)12-13-34-20-9-7-18(8-10-20)25-22(28)16-31-27-26(25)21-14-23(30-17-24(21)32-27)19-6-5-11-29-15-19/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,31,32)
InChIKeyVYPAOXVKCIAUGE-UHFFFAOYSA-N
XLogP5.70
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[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]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[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]ethanamine?
The IUPAC name of N,N-diethyl-2-[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]ethanamine (CID 58354692) is N,N-diethyl-2-[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]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[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]ethanamine?
The canonical SMILES for N,N-diethyl-2-[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]ethanamine is CCN(CC)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.
What is the InChIKey of N,N-diethyl-2-[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]ethanamine?
The InChIKey is VYPAOXVKCIAUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-3-33(4-2)12-13-34-20-9-7-18(8-10-20)25-22(28)16-31-27-26(25)21-14-23(30-17-24(21)32-27)19-6-5-11-29-15-19/h5-11,14-17H,3-4,12-13H2,1-2H3,(H,31,32).
What are the key properties of N,N-diethyl-2-[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]ethanamine?
N,N-diethyl-2-[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]ethanamine has a molecular weight of 455.54 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[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]ethanamine is sourced from PubChem (CID 58354692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).