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

C22H21BrF2N4O2 — CID 55686367

IUPAC2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCC(Oc1ccc(F)cc1Br)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C22H21BrF2N4O2/c1-13(31-19-9-7-15(24)12-16(19)23)22(30)26-18-11-14(6-8-17(18)25)21-28-27-20-5-3-2-4-10-29(20)21/h6-9,11-13H,2-5,10H2,1H3,(H,26,30)
InChIKeySQEWXXJFJHMBOL-UHFFFAOYSA-N
MW491.34 g/mol
LogP5.12
Rot. Bonds5

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

2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 55686367) has the molecular formula C22H21BrF2N4O2 and a molecular weight of 491.34 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID55686367
Molecular FormulaC22H21BrF2N4O2
Molecular Weight491.34 g/mol
Exact Mass490.08
IUPAC Name2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCC(Oc1ccc(F)cc1Br)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C22H21BrF2N4O2/c1-13(31-19-9-7-15(24)12-16(19)23)22(30)26-18-11-14(6-8-17(18)25)21-28-27-20-5-3-2-4-10-29(20)21/h6-9,11-13H,2-5,10H2,1H3,(H,26,30)
InChIKeySQEWXXJFJHMBOL-UHFFFAOYSA-N
XLogP5.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
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
(2S)-2-(4-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502878
N-[2-chloro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methoxypropanamide
CID 126799323
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 55539694
2-(2,4-dichlorophenoxy)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46530070
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
4-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094
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
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 8728791
3-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 55608245

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 55686367) is 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is CC(Oc1ccc(F)cc1Br)C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is SQEWXXJFJHMBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N4O2/c1-13(31-19-9-7-15(24)12-16(19)23)22(30)26-18-11-14(6-8-17(18)25)21-28-27-20-5-3-2-4-10-29(20)21/h6-9,11-13H,2-5,10H2,1H3,(H,26,30).
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 491.34 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 55686367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).