(1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H21N3O3 — CID 98155396

IUPAC(1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCN(CC)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)o1
InChIInChI=1S/C18H21N3O3/c1-3-20(4-2)14-8-7-13(24-14)10-19-21-17(22)15-11-5-6-12(9-11)16(15)18(21)23/h5-8,10-12,15-16H,3-4,9H2,1-2H3/b19-10-/t11-,12-,15-,16+/m0/s1
InChIKeyNINXSHOTVGYYPD-IXCMRITISA-N
MW327.38 g/mol
LogP2.27
Rot. Bonds5

About (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98155396) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98155396
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCN(CC)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)o1
InChIInChI=1S/C18H21N3O3/c1-3-20(4-2)14-8-7-13(24-14)10-19-21-17(22)15-11-5-6-12(9-11)16(15)18(21)23/h5-8,10-12,15-16H,3-4,9H2,1-2H3/b19-10-/t11-,12-,15-,16+/m0/s1
InChIKeyNINXSHOTVGYYPD-IXCMRITISA-N
XLogP2.27
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763451
(1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536939
(1R,2R,6R,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124763448
(1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124545758
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126409114
4-[5-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126412910
(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129439847
(1R,2S,6R,7R)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412028
(1R,2S,6R,7R)-4-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414426
ethyl 2-chloro-5-[5-[(Z)-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 98160733
(1R,2S,6S,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539741
4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4665056

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98155396) is (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCN(CC)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)o1.
What is the InChIKey of (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is NINXSHOTVGYYPD-IXCMRITISA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-20(4-2)14-8-7-13(24-14)10-19-21-17(22)15-11-5-6-12(9-11)16(15)18(21)23/h5-8,10-12,15-16H,3-4,9H2,1-2H3/b19-10-/t11-,12-,15-,16+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 327.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(Z)-[5-(diethylamino)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98155396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).