(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H14ClNO2 — CID 69106490

IUPAC(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(Cl)c2ccccc12
InChIInChI=1S/C19H14ClNO2/c20-14-7-8-15(13-4-2-1-3-12(13)14)21-18(22)16-10-5-6-11(9-10)17(16)19(21)23/h1-8,10-11,16-17H,9H2/t10-,11+,16-,17?/m1/s1
InChIKeyVSULRCNBDMEMNW-QOYHLCCESA-N
MW323.78 g/mol
LogP3.80
Rot. Bonds1

About (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 69106490) has the molecular formula C19H14ClNO2 and a molecular weight of 323.78 g/mol. Its IUPAC name is (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID69106490
Molecular FormulaC19H14ClNO2
Molecular Weight323.78 g/mol
Exact Mass323.07
IUPAC Name(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(Cl)c2ccccc12
InChIInChI=1S/C19H14ClNO2/c20-14-7-8-15(13-4-2-1-3-12(13)14)21-18(22)16-10-5-6-11(9-10)17(16)19(21)23/h1-8,10-11,16-17H,9H2/t10-,11+,16-,17?/m1/s1
InChIKeyVSULRCNBDMEMNW-QOYHLCCESA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.80
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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Related Compounds

(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
(1R,2R,6R,7R)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126295962
(1R,2R,6S,7R)-4-[3-chloro-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98407941
4-(2,4,5-trichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21071836
(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98477082
(1R,2R,6R,7R)-4-(2,6-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124837322
4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2888168
(1R,2R,6R,7R)-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98168615
4-chloro-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 3121346
(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 68543144

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 69106490) is (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(Cl)c2ccccc12.
What is the InChIKey of (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VSULRCNBDMEMNW-QOYHLCCESA-N. The full InChI is InChI=1S/C19H14ClNO2/c20-14-7-8-15(13-4-2-1-3-12(13)14)21-18(22)16-10-5-6-11(9-10)17(16)19(21)23/h1-8,10-11,16-17H,9H2/t10-,11+,16-,17?/m1/s1.
What are the key properties of (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 323.78 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 69106490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).