2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide

C22H22FN5O2 — CID 9344123

IUPAC2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1F)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H22FN5O2/c23-18-10-4-3-9-17(18)22(30)24-14-20(29)25-16-8-6-7-15(13-16)21-27-26-19-11-2-1-5-12-28(19)21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,30)(H,25,29)
InChIKeyIKHSZUODKCJHTJ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.18
Rot. Bonds5

About 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide

2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide (PubChem CID 9344123) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
PubChem CID9344123
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1F)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C22H22FN5O2/c23-18-10-4-3-9-17(18)22(30)24-14-20(29)25-16-8-6-7-15(13-16)21-27-26-19-11-2-1-5-12-28(19)21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,30)(H,25,29)
InChIKeyIKHSZUODKCJHTJ-UHFFFAOYSA-N
XLogP3.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide with MolForge

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Related Compounds

3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119943765
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide
CID 134025617
1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
CID 91906819
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 55343718
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
4-(4-fluorophenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 46536677
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CID 91664140

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide (CID 9344123) is 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide is O=C(CNC(=O)c1ccccc1F)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
The InChIKey is IKHSZUODKCJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-18-10-4-3-9-17(18)22(30)24-14-20(29)25-16-8-6-7-15(13-16)21-27-26-19-11-2-1-5-12-28(19)21/h3-4,6-10,13H,1-2,5,11-12,14H2,(H,24,30)(H,25,29).
What are the key properties of 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide?
2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide has a molecular weight of 407.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide is sourced from PubChem (CID 9344123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).