N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C15H19FN4O — CID 86814946

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCn1cnnc1CNC1CCCOc2cc(F)ccc21
InChIInChI=1S/C15H19FN4O/c1-2-20-10-18-19-15(20)9-17-13-4-3-7-21-14-8-11(16)5-6-12(13)14/h5-6,8,10,13,17H,2-4,7,9H2,1H3
InChIKeyRGKZCGUFIIEJBY-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.44
Rot. Bonds4

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 86814946) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID86814946
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCn1cnnc1CNC1CCCOc2cc(F)ccc21
InChIInChI=1S/C15H19FN4O/c1-2-20-10-18-19-15(20)9-17-13-4-3-7-21-14-8-11(16)5-6-12(13)14/h5-6,8,10,13,17H,2-4,7,9H2,1H3
InChIKeyRGKZCGUFIIEJBY-UHFFFAOYSA-N
XLogP2.44
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 86814946) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCn1cnnc1CNC1CCCOc2cc(F)ccc21.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is RGKZCGUFIIEJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-2-20-10-18-19-15(20)9-17-13-4-3-7-21-14-8-11(16)5-6-12(13)14/h5-6,8,10,13,17H,2-4,7,9H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 290.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 86814946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).