(1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C17H16N2O3 — CID 98227776

IUPAC(1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCc1ccc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1
InChIInChI=1S/C17H16N2O3/c1-9-2-3-10(22-9)8-18-19-15(20)13-11-4-5-12(14(13)16(19)21)17(11)6-7-17/h2-5,8,11-14H,6-7H2,1H3/b18-8-/t11-,12-,13-,14-/m1/s1
InChIKeyYOLDQXCILDHLMH-OFBPOADQSA-N
MW296.33 g/mol
LogP2.12
Rot. Bonds2

About (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 98227776) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID98227776
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCc1ccc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1
InChIInChI=1S/C17H16N2O3/c1-9-2-3-10(22-9)8-18-19-15(20)13-11-4-5-12(14(13)16(19)21)17(11)6-7-17/h2-5,8,11-14H,6-7H2,1H3/b18-8-/t11-,12-,13-,14-/m1/s1
InChIKeyYOLDQXCILDHLMH-OFBPOADQSA-N
XLogP2.12
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6S,7R)-4-[(E)-(5-iodofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98661962
(1R,2R,6R,7R)-4-[(5-iodofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 129438738
(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
(1S,2S,6S,7R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6541522
(1S,2S,6R,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5394301
4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 46738509
4-[(E)-(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5342402
(1R,2R,6R,7R)-4-[(Z)-(4-fluorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645596
4-[(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2865671
(1S,2S,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136738025
(1R,2R,6S,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645337

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 98227776) is (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is Cc1ccc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1.
What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is YOLDQXCILDHLMH-OFBPOADQSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-9-2-3-10(22-9)8-18-19-15(20)13-11-4-5-12(14(13)16(19)21)17(11)6-7-17/h2-5,8,11-14H,6-7H2,1H3/b18-8-/t11-,12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 296.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(Z)-(5-methylfuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 98227776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).