[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate

C24H22N4O4 — CID 3657415

IUPAC[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate
SMILESCOc1cc(C=C(C#N)c2nnc3n2CCCCC3)ccc1OC(=O)C=Cc1ccco1
InChIInChI=1S/C24H22N4O4/c1-30-21-15-17(8-10-20(21)32-23(29)11-9-19-6-5-13-31-19)14-18(16-25)24-27-26-22-7-3-2-4-12-28(22)24/h5-6,8-11,13-15H,2-4,7,12H2,1H3
InChIKeyLYISEPOQWIIVHO-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.29
Rot. Bonds6

About [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate

[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 3657415) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate
PubChem CID3657415
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate
SMILESCOc1cc(C=C(C#N)c2nnc3n2CCCCC3)ccc1OC(=O)C=Cc1ccco1
InChIInChI=1S/C24H22N4O4/c1-30-21-15-17(8-10-20(21)32-23(29)11-9-19-6-5-13-31-19)14-18(16-25)24-27-26-22-7-3-2-4-12-28(22)24/h5-6,8-11,13-15H,2-4,7,12H2,1H3
InChIKeyLYISEPOQWIIVHO-UHFFFAOYSA-N
XLogP4.29
TPSA103.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate with MolForge

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Related Compounds

[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-iodobenzoate
CID 75408580
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3394380
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 51167037
(Z)-3-(3-methoxy-4-prop-2-enoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 51167039
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-morpholin-4-ylsulfonylbenzoate
CID 75408647
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 75408731
[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 4-(diethylsulfamoyl)benzoate
CID 75408648
(E)-3-(3,4-difluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 8863070
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 5046670
(Z)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135878188
(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213822
(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide
CID 135576433

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate (CID 3657415) is [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate is COc1cc(C=C(C#N)c2nnc3n2CCCCC3)ccc1OC(=O)C=Cc1ccco1.
What is the InChIKey of [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is LYISEPOQWIIVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-30-21-15-17(8-10-20(21)32-23(29)11-9-19-6-5-13-31-19)14-18(16-25)24-27-26-22-7-3-2-4-12-28(22)24/h5-6,8-11,13-15H,2-4,7,12H2,1H3.
What are the key properties of [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate?
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 430.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 3657415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).