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

C25H23FN4O2 — CID 30603524

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide
SMILESO=C(COc1ccc2ccccc2c1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C25H23FN4O2/c26-22-12-10-19(15-21(22)25-29-28-23-8-2-1-5-13-30(23)25)27-24(31)16-32-20-11-9-17-6-3-4-7-18(17)14-20/h3-4,6-7,9-12,14-15H,1-2,5,8,13,16H2,(H,27,31)
InChIKeyAZNRKWQEGHBOQQ-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.98
Rot. Bonds5

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide (PubChem CID 30603524) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide
PubChem CID30603524
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide
SMILESO=C(COc1ccc2ccccc2c1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C25H23FN4O2/c26-22-12-10-19(15-21(22)25-29-28-23-8-2-1-5-13-30(23)25)27-24(31)16-32-20-11-9-17-6-3-4-7-18(17)14-20/h3-4,6-7,9-12,14-15H,1-2,5,8,13,16H2,(H,27,31)
InChIKeyAZNRKWQEGHBOQQ-UHFFFAOYSA-N
XLogP4.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide (CID 30603524) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide is O=C(COc1ccc2ccccc2c1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide?
The InChIKey is AZNRKWQEGHBOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c26-22-12-10-19(15-21(22)25-29-28-23-8-2-1-5-13-30(23)25)27-24(31)16-32-20-11-9-17-6-3-4-7-18(17)14-20/h3-4,6-7,9-12,14-15H,1-2,5,8,13,16H2,(H,27,31).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide has a molecular weight of 430.48 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 30603524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).