(1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H13ClF3NO2 — CID 7453480

IUPAC(1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1cc(C(F)(F)F)ccc1Cl)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H13ClF3NO2/c19-11-4-1-8(18(20,21)22)7-12(11)23-15(24)13-9-2-3-10(14(13)16(23)25)17(9)5-6-17/h1-4,7,9-10,13-14H,5-6H2/t9-,10+,13-,14-/m1/s1
InChIKeyJKXYAGKENRLCMT-RDBQEKCUSA-N
MW367.75 g/mol
LogP4.06
Rot. Bonds1

About (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 7453480) has the molecular formula C18H13ClF3NO2 and a molecular weight of 367.75 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID7453480
Molecular FormulaC18H13ClF3NO2
Molecular Weight367.75 g/mol
Exact Mass367.06
IUPAC Name(1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1cc(C(F)(F)F)ccc1Cl)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H13ClF3NO2/c19-11-4-1-8(18(20,21)22)7-12(11)23-15(24)13-9-2-3-10(14(13)16(23)25)17(9)5-6-17/h1-4,7,9-10,13-14H,5-6H2/t9-,10+,13-,14-/m1/s1
InChIKeyJKXYAGKENRLCMT-RDBQEKCUSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione with MolForge

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Related Compounds

(2S,6R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11438217
2-(3-chloro-4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2732286
(2R,6S)-4-(3-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44389123
2-[2-chloro-5-(trifluoromethyl)phenyl]hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900348
2-[4-chloro-3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 4131723
2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2854977
2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 2855015
4-[2-Chloro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-ene-3,5-dione
CID 2861637
2-[2-chloro-5-(trifluoromethyl)phenyl]-8-(propan-2-ylidene)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2891545
3a-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2895054
2-[2-chloro-5-(trifluoromethyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 2900224
2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 3104456

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 7453480) is (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]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,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1cc(C(F)(F)F)ccc1Cl)[C@@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is JKXYAGKENRLCMT-RDBQEKCUSA-N. The full InChI is InChI=1S/C18H13ClF3NO2/c19-11-4-1-8(18(20,21)22)7-12(11)23-15(24)13-9-2-3-10(14(13)16(23)25)17(9)5-6-17/h1-4,7,9-10,13-14H,5-6H2/t9-,10+,13-,14-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 367.75 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 7453480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).