(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione

C17H16N2O2 — CID 7390558

IUPAC(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
SMILESO=C1NN(c2ccccc2)C(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C17H16N2O2/c20-15-13-11-6-7-12(17(11)8-9-17)14(13)16(21)19(18-15)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,18,20)/t11-,12+,13+,14+/m0/s1
InChIKeyBJPZUEXALUFMBP-REWJHTLYSA-N
MW280.33 g/mol
LogP1.89
Rot. Bonds1

About (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione

(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione (PubChem CID 7390558) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione.

Molecular Properties

Compound Name(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
PubChem CID7390558
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
SMILESO=C1NN(c2ccccc2)C(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C17H16N2O2/c20-15-13-11-6-7-12(17(11)8-9-17)14(13)16(21)19(18-15)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,18,20)/t11-,12+,13+,14+/m0/s1
InChIKeyBJPZUEXALUFMBP-REWJHTLYSA-N
XLogP1.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 3841543
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 604683
(2R,7R)-4-phenyl-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaene-3,6-dione
CID 1349558
(1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 124767544
(1R,2S,6S,7S)-4-(4-fluorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6552149
(1S,2R,6S,7S)-4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98081422
(1R,2R,6S,7R)-4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98201447
4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2913325
4-cyclohexyl-1-phenylpyrazolidine-3,5-dione
CID 3041629
(1R,2R,6R,7R)-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645518
(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
CID 11880345

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The IUPAC name of (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione (CID 7390558) is (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione.
What is the SMILES notation for (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The canonical SMILES for (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione is O=C1NN(c2ccccc2)C(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The InChIKey is BJPZUEXALUFMBP-REWJHTLYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-15-13-11-6-7-12(17(11)8-9-17)14(13)16(21)19(18-15)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,18,20)/t11-,12+,13+,14+/m0/s1.
What are the key properties of (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
(1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione has a molecular weight of 280.33 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,8S)-4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione is sourced from PubChem (CID 7390558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).