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

C18H16ClNO2 — CID 126386476

IUPAC(1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]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)N1Cc1ccc(Cl)cc1)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H16ClNO2/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(20)22)18(12)7-8-18/h1-6,12-15H,7-9H2/t12-,13-,14+,15+/m1/s1
InChIKeyKMBPLKNEDZTOSV-KBXIAJHMSA-N
MW313.78 g/mol
LogP3.04
Rot. Bonds2

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

(1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 126386476) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID126386476
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name(1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]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)N1Cc1ccc(Cl)cc1)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H16ClNO2/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(20)22)18(12)7-8-18/h1-6,12-15H,7-9H2/t12-,13-,14+,15+/m1/s1
InChIKeyKMBPLKNEDZTOSV-KBXIAJHMSA-N
XLogP3.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 126386476) is (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]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)N1Cc1ccc(Cl)cc1)[C@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is KMBPLKNEDZTOSV-KBXIAJHMSA-N. The full InChI is InChI=1S/C18H16ClNO2/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(20)22)18(12)7-8-18/h1-6,12-15H,7-9H2/t12-,13-,14+,15+/m1/s1.
What are the key properties of (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 313.78 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[(4-chlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 126386476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).