N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide

C27H27FN4O2 — CID 55759068

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide
SMILESO=C(CCCOc1cccc2ccccc12)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C27H27FN4O2/c28-22-15-14-20(27-31-30-25-12-2-1-5-16-32(25)27)18-23(22)29-26(33)13-7-17-34-24-11-6-9-19-8-3-4-10-21(19)24/h3-4,6,8-11,14-15,18H,1-2,5,7,12-13,16-17H2,(H,29,33)
InChIKeyYARZZXNPZKRQBX-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.76
Rot. Bonds7

About N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide (PubChem CID 55759068) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide
PubChem CID55759068
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide
SMILESO=C(CCCOc1cccc2ccccc12)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C27H27FN4O2/c28-22-15-14-20(27-31-30-25-12-2-1-5-16-32(25)27)18-23(22)29-26(33)13-7-17-34-24-11-6-9-19-8-3-4-10-21(19)24/h3-4,6,8-11,14-15,18H,1-2,5,7,12-13,16-17H2,(H,29,33)
InChIKeyYARZZXNPZKRQBX-UHFFFAOYSA-N
XLogP5.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide?
The IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide (CID 55759068) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide.
What is the SMILES notation for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide?
The canonical SMILES for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide is O=C(CCCOc1cccc2ccccc12)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.
What is the InChIKey of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide?
The InChIKey is YARZZXNPZKRQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c28-22-15-14-20(27-31-30-25-12-2-1-5-16-32(25)27)18-23(22)29-26(33)13-7-17-34-24-11-6-9-19-8-3-4-10-21(19)24/h3-4,6,8-11,14-15,18H,1-2,5,7,12-13,16-17H2,(H,29,33).
What are the key properties of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide has a molecular weight of 458.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-naphthalen-1-yloxybutanamide is sourced from PubChem (CID 55759068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).