(1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C16H13ClN2O2 — CID 21311445

IUPAC(1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1cc(Cl)ccn1
InChIInChI=1S/C16H13ClN2O2/c17-7-3-4-18-12(5-7)19-15(20)13-8-1-2-9(11-6-10(8)11)14(13)16(19)21/h1-5,8-11,13-14H,6H2/t8-,9+,10-,11+,13-,14+
InChIKeyIECYGRFBGDRNKP-NEHUSCGHSA-N
MW300.75 g/mol
LogP2.29
Rot. Bonds1

About (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 21311445) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID21311445
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1cc(Cl)ccn1
InChIInChI=1S/C16H13ClN2O2/c17-7-3-4-18-12(5-7)19-15(20)13-8-1-2-9(11-6-10(8)11)14(13)16(19)21/h1-5,8-11,13-14H,6H2/t8-,9+,10-,11+,13-,14+
InChIKeyIECYGRFBGDRNKP-NEHUSCGHSA-N
XLogP2.29
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2S,6S,7R)-4-(4-chloro-2-pyridinyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6541528
(15R,19R)-17-(4-chloro-2-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035833
(1S,2S,6R,7R,8S,10R)-4-(2,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153874
(1R,2R,6R,7R,8S,10R)-4-(3,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99723681
(1S,2R,6S,7S,8R,10R)-4-(5-chloro-2-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715224
(1S,2S,6R,7S,8S,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752639
(1S,2R,6S,7S,8R,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752642
(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763894
4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 5024975
(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714478
(1R,2S,6S,7S,8S,10S)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7008639
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 21311445) is (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1cc(Cl)ccn1.
What is the InChIKey of (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is IECYGRFBGDRNKP-NEHUSCGHSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-7-3-4-18-12(5-7)19-15(20)13-8-1-2-9(11-6-10(8)11)14(13)16(19)21/h1-5,8-11,13-14H,6H2/t8-,9+,10-,11+,13-,14+.
What are the key properties of (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 300.75 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8S,10R)-4-(4-chloro-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 21311445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).