N-ethyl-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]propan-1-amine

C26H24FN5O — CID 58354595

IUPACN-ethyl-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]propan-1-amine
SMILESCCNCCCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C26H24FN5O/c1-2-28-11-4-12-33-19-8-6-17(7-9-19)24-21(27)15-31-26-25(24)20-13-22(30-16-23(20)32-26)18-5-3-10-29-14-18/h3,5-10,13-16,28H,2,4,11-12H2,1H3,(H,31,32)
InChIKeyDDTJHXNMSPJBCF-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.36
Rot. Bonds8

About N-ethyl-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]propan-1-amine

N-ethyl-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]propan-1-amine (PubChem CID 58354595) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is N-ethyl-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]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-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]propan-1-amine
PubChem CID58354595
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC NameN-ethyl-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]propan-1-amine
SMILESCCNCCCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C26H24FN5O/c1-2-28-11-4-12-33-19-8-6-17(7-9-19)24-21(27)15-31-26-25(24)20-13-22(30-16-23(20)32-26)18-5-3-10-29-14-18/h3,5-10,13-16,28H,2,4,11-12H2,1H3,(H,31,32)
InChIKeyDDTJHXNMSPJBCF-UHFFFAOYSA-N
XLogP5.36
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-ethyl-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]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-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]propan-1-amine?
The IUPAC name of N-ethyl-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]propan-1-amine (CID 58354595) is N-ethyl-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]propan-1-amine.
What is the SMILES notation for N-ethyl-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]propan-1-amine?
The canonical SMILES for N-ethyl-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]propan-1-amine is CCNCCCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.
What is the InChIKey of N-ethyl-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]propan-1-amine?
The InChIKey is DDTJHXNMSPJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-2-28-11-4-12-33-19-8-6-17(7-9-19)24-21(27)15-31-26-25(24)20-13-22(30-16-23(20)32-26)18-5-3-10-29-14-18/h3,5-10,13-16,28H,2,4,11-12H2,1H3,(H,31,32).
What are the key properties of N-ethyl-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]propan-1-amine?
N-ethyl-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]propan-1-amine has a molecular weight of 441.51 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-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]propan-1-amine is sourced from PubChem (CID 58354595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).