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

C24H26N4O3 — CID 2386270

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(OC)c1
InChIInChI=1S/C24H26N4O3/c1-30-20-13-9-17(21(16-20)31-2)10-14-23(29)25-19-11-7-18(8-12-19)24-27-26-22-6-4-3-5-15-28(22)24/h7-14,16H,3-6,15H2,1-2H3,(H,25,29)/b14-10+
InChIKeyUWVXHWIRTOFWPA-GXDHUFHOSA-N
MW418.50 g/mol
LogP4.34
Rot. Bonds6

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

(E)-3-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 2386270) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[4-(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-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
PubChem CID2386270
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(OC)c1
InChIInChI=1S/C24H26N4O3/c1-30-20-13-9-17(21(16-20)31-2)10-14-23(29)25-19-11-7-18(8-12-19)24-27-26-22-6-4-3-5-15-28(22)24/h7-14,16H,3-6,15H2,1-2H3,(H,25,29)/b14-10+
InChIKeyUWVXHWIRTOFWPA-GXDHUFHOSA-N
XLogP4.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3,4,5-Triethoxy-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-YL}phenyl)benzamide
CID 16021459
4-methoxy-N~1~-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669746
2-(4-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2352869
2-(4-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2390955
2-(2-methoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2715734
4-Ethoxy-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-YL}phenyl)benzamide
CID 6625956
2-methoxy-N-[2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
CID 8002686
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 16251191
3,5-Dimethoxy-N-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889035
2-(3-fluorophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2114482
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethoxybenzamide
CID 25502028
1-[2,4-bis(difluoromethoxy)phenyl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]methanimine
CID 2456166

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-(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-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (CID 2386270) is (E)-3-(2,4-dimethoxyphenyl)-N-[4-(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-(2,4-dimethoxyphenyl)-N-[4-(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-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
The InChIKey is UWVXHWIRTOFWPA-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-30-20-13-9-17(21(16-20)31-2)10-14-23(29)25-19-11-7-18(8-12-19)24-27-26-22-6-4-3-5-15-28(22)24/h7-14,16H,3-6,15H2,1-2H3,(H,25,29)/b14-10+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(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 418.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[4-(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 2386270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).