(1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C16H17ClN2O2 — CID 98277257

IUPAC(1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CNc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c17-11-2-1-3-12(7-11)18-8-19-15(20)13-9-4-5-10(6-9)14(13)16(19)21/h1-3,7,9-10,13-14,18H,4-6,8H2/t9-,10-,13+,14+/m0/s1
InChIKeyAMGXZDFNQKJLSI-DUBDDPSESA-N
MW304.78 g/mol
LogP2.74
Rot. Bonds3

About (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98277257) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98277257
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CNc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c17-11-2-1-3-12(7-11)18-8-19-15(20)13-9-4-5-10(6-9)14(13)16(19)21/h1-3,7,9-10,13-14,18H,4-6,8H2/t9-,10-,13+,14+/m0/s1
InChIKeyAMGXZDFNQKJLSI-DUBDDPSESA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7115679
(1R,2S,6S,7R,8R,10R)-4-[(3-chloroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99942096
(1R,2S,6R,7R,8S,10R)-4-[(3-chloroanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100807485
[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175651
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119677
N-(3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23310387
2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 126210848
[2-(3-chloroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945533
(1R,2R,6R,7R,8R,10R)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99942225
(1S,2R,6S,7S,8R,10S)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124713998
(1R,2R,6S,7R,8R,10S)-4-[(3-methylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726527

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98277257) is (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CNc1cccc(Cl)c1.
What is the InChIKey of (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is AMGXZDFNQKJLSI-DUBDDPSESA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-11-2-1-3-12(7-11)18-8-19-15(20)13-9-4-5-10(6-9)14(13)16(19)21/h1-3,7,9-10,13-14,18H,4-6,8H2/t9-,10-,13+,14+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 304.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98277257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).