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

C25H23FN4O3 — CID 55540200

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1occc1COc1ccccc1
InChIInChI=1S/C25H23FN4O3/c26-20-11-10-17(24-29-28-22-9-5-2-6-13-30(22)24)15-21(20)27-25(31)23-18(12-14-32-23)16-33-19-7-3-1-4-8-19/h1,3-4,7-8,10-12,14-15H,2,5-6,9,13,16H2,(H,27,31)
InChIKeyNUSSRAXHDVKZLB-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.23
Rot. Bonds6

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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide (PubChem CID 55540200) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 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]-3-(phenoxymethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide
PubChem CID55540200
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1occc1COc1ccccc1
InChIInChI=1S/C25H23FN4O3/c26-20-11-10-17(24-29-28-22-9-5-2-6-13-30(22)24)15-21(20)27-25(31)23-18(12-14-32-23)16-33-19-7-3-1-4-8-19/h1,3-4,7-8,10-12,14-15H,2,5-6,9,13,16H2,(H,27,31)
InChIKeyNUSSRAXHDVKZLB-UHFFFAOYSA-N
XLogP5.23
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide with MolForge

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Related Compounds

N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 35014079
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55549495
5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678
2-(difluoromethoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55539400
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-phenoxyacetamide
CID 33124080
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55870834
3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
CID 120612258
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55548772
5-(1,3-benzothiazol-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550001

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]-3-(phenoxymethyl)furan-2-carboxamide?
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]-3-(phenoxymethyl)furan-2-carboxamide (CID 55540200) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide.
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]-3-(phenoxymethyl)furan-2-carboxamide?
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]-3-(phenoxymethyl)furan-2-carboxamide is O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)c1occc1COc1ccccc1.
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]-3-(phenoxymethyl)furan-2-carboxamide?
The InChIKey is NUSSRAXHDVKZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-20-11-10-17(24-29-28-22-9-5-2-6-13-30(22)24)15-21(20)27-25(31)23-18(12-14-32-23)16-33-19-7-3-1-4-8-19/h1,3-4,7-8,10-12,14-15H,2,5-6,9,13,16H2,(H,27,31).
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]-3-(phenoxymethyl)furan-2-carboxamide?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(phenoxymethyl)furan-2-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-(phenoxymethyl)furan-2-carboxamide is sourced from PubChem (CID 55540200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).