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

C23H20ClFN4O3 — CID 55549852

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C23H20ClFN4O3/c24-16-10-14(11-19-22(16)32-13-31-19)5-8-21(30)26-18-12-15(6-7-17(18)25)23-28-27-20-4-2-1-3-9-29(20)23/h5-8,10-12H,1-4,9,13H2,(H,26,30)/b8-5+
InChIKeyYDSIABUVZGJJLZ-VMPITWQZSA-N
MW454.89 g/mol
LogP4.84
Rot. Bonds4

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

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 55549852) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
PubChem CID55549852
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C23H20ClFN4O3/c24-16-10-14(11-19-22(16)32-13-31-19)5-8-21(30)26-18-12-15(6-7-17(18)25)23-28-27-20-4-2-1-3-9-29(20)23/h5-8,10-12H,1-4,9,13H2,(H,26,30)/b8-5+
InChIKeyYDSIABUVZGJJLZ-VMPITWQZSA-N
XLogP4.84
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 33125014
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
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
(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
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-(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
(E)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9365609
1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55870584
3-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431655
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(prop-2-enoylamino)propanamide
CID 166405679

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-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 55549852) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The InChIKey is YDSIABUVZGJJLZ-VMPITWQZSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c24-16-10-14(11-19-22(16)32-13-31-19)5-8-21(30)26-18-12-15(6-7-17(18)25)23-28-27-20-4-2-1-3-9-29(20)23/h5-8,10-12H,1-4,9,13H2,(H,26,30)/b8-5+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide has a molecular weight of 454.89 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55549852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).