(1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile

C27H20ClN3 — CID 129431318

IUPAC(1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile
SMILESN#CN1[C@H]2[C@@H]([C@H]3C=C[C@H]2C3)C2(c3ccccc3-c3ccccc32)N1c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClN3/c28-19-11-13-20(14-12-19)31-27(25-17-9-10-18(15-17)26(25)30(31)16-29)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27/h1-14,17-18,25-26H,15H2/t17-,18-,25+,26+/m0/s1
InChIKeyFQDVLXBFGUPUBO-PWAJYCBGSA-N
MW421.93 g/mol
LogP5.97
Rot. Bonds1

About (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile

(1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile (PubChem CID 129431318) has the molecular formula C27H20ClN3 and a molecular weight of 421.93 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile
PubChem CID129431318
Molecular FormulaC27H20ClN3
Molecular Weight421.93 g/mol
Exact Mass421.13
IUPAC Name(1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile
SMILESN#CN1[C@H]2[C@@H]([C@H]3C=C[C@H]2C3)C2(c3ccccc3-c3ccccc32)N1c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClN3/c28-19-11-13-20(14-12-19)31-27(25-17-9-10-18(15-17)26(25)30(31)16-29)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27/h1-14,17-18,25-26H,15H2/t17-,18-,25+,26+/m0/s1
InChIKeyFQDVLXBFGUPUBO-PWAJYCBGSA-N
XLogP5.97
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile
CID 6566221
methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
CID 1202601
methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate
CID 1202715
(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
CID 134937240
methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
CID 3601684
(2'R)-2'-(4-chlorophenyl)-1'-methylspiro[fluorene-9,5'-pyrrolidine]-3',3'-dicarbonitrile
CID 102476307
7-(4-chlorophenyl)-6,7-diazabicyclo[3.2.2]non-8-ene-6-carbonitrile
CID 56688608
spiro[cyclopropane-2,9'-fluorene]-1-carbonitrile
CID 19756098
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
2'-amino-1'-(4-chlorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 5073424
3-(4-chlorophenyl)-1-methyl-2H-quinazolin-4-one
CID 117059966
7'-chloro-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 154935196

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile?
The IUPAC name of (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile (CID 129431318) is (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile.
What is the SMILES notation for (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile?
The canonical SMILES for (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile is N#CN1[C@H]2[C@@H]([C@H]3C=C[C@H]2C3)C2(c3ccccc3-c3ccccc32)N1c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile?
The InChIKey is FQDVLXBFGUPUBO-PWAJYCBGSA-N. The full InChI is InChI=1S/C27H20ClN3/c28-19-11-13-20(14-12-19)31-27(25-17-9-10-18(15-17)26(25)30(31)16-29)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27/h1-14,17-18,25-26H,15H2/t17-,18-,25+,26+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile?
(1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile has a molecular weight of 421.93 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile is sourced from PubChem (CID 129431318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).