15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

C23H26N4O3 — CID 3411185

IUPAC15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccco1)O3
InChIInChI=1S/C23H26N4O3/c24-14-21(15-25)19(17-10-9-13-28-17)29-23-12-8-6-4-2-1-3-5-7-11-18(23)22(21,16-26)20(27)30-23/h9-10,13,18-19,27H,1-8,11-12H2/b27-20+
InChIKeyKOMSGMSQUPIRQZ-NHFJDJAPSA-N
MW406.49 g/mol
LogP5.13
Rot. Bonds1

About 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (PubChem CID 3411185) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

Molecular Properties

Compound Name15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
PubChem CID3411185
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccco1)O3
InChIInChI=1S/C23H26N4O3/c24-14-21(15-25)19(17-10-9-13-28-17)29-23-12-8-6-4-2-1-3-5-7-11-18(23)22(21,16-26)20(27)30-23/h9-10,13,18-19,27H,1-8,11-12H2/b27-20+
InChIKeyKOMSGMSQUPIRQZ-NHFJDJAPSA-N
XLogP5.13
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3407699
(1R,6R,8S,9R)-9-(furan-2-yl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124579823
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
13-imino-10-thiophen-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3403808
(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100819092
12-imino-9-(2,3,4,5,6-pentafluorophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390768
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
(1R,6S,7R,9R)-12-imino-9-thiophen-2-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124648239
(1R,6R,7R,9S)-12-imino-9-thiophen-2-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124774843
10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629
(1R,6R,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98365587

Frequently Asked Questions

What is the IUPAC name of 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The IUPAC name of 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (CID 3411185) is 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.
What is the SMILES notation for 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The canonical SMILES for 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(c1ccco1)O3.
What is the InChIKey of 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
The InChIKey is KOMSGMSQUPIRQZ-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H26N4O3/c24-14-21(15-25)19(17-10-9-13-28-17)29-23-12-8-6-4-2-1-3-5-7-11-18(23)22(21,16-26)20(27)30-23/h9-10,13,18-19,27H,1-8,11-12H2/b27-20+.
What are the key properties of 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?
15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile has a molecular weight of 406.49 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(furan-2-yl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is sourced from PubChem (CID 3411185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).