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

C24H25FN4O3 — CID 55549074

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1OC
InChIInChI=1S/C24H25FN4O3/c1-3-13-32-20-11-9-17(15-21(20)31-2)24(30)26-19-14-16(8-10-18(19)25)23-28-27-22-7-5-4-6-12-29(22)23/h3,8-11,14-15H,1,4-7,12-13H2,2H3,(H,26,30)
InChIKeySQEROEDLVLAPHB-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.64
Rot. Bonds7

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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 55549074) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 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-methoxy-4-prop-2-enoxybenzamide.

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-methoxy-4-prop-2-enoxybenzamide
PubChem CID55549074
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1OC
InChIInChI=1S/C24H25FN4O3/c1-3-13-32-20-11-9-17(15-21(20)31-2)24(30)26-19-14-16(8-10-18(19)25)23-28-27-22-7-5-4-6-12-29(22)23/h3,8-11,14-15H,1,4-7,12-13H2,2H3,(H,26,30)
InChIKeySQEROEDLVLAPHB-UHFFFAOYSA-N
XLogP4.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55549551
(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
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
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
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
3-chloro-5-ethoxy-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propoxybenzamide
CID 55539465
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55625480
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55548768
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
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
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

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-methoxy-4-prop-2-enoxybenzamide?
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-methoxy-4-prop-2-enoxybenzamide (CID 55549074) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide.
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-methoxy-4-prop-2-enoxybenzamide?
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-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1OC.
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-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is SQEROEDLVLAPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-3-13-32-20-11-9-17(15-21(20)31-2)24(30)26-19-14-16(8-10-18(19)25)23-28-27-22-7-5-4-6-12-29(22)23/h3,8-11,14-15H,1,4-7,12-13H2,2H3,(H,26,30).
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-methoxy-4-prop-2-enoxybenzamide?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 436.49 g/mol, XLogP of 4.64, 7 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-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 55549074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).