(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one

C51H41Cl2N3O6 — CID 157495119

About (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one

(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one (PubChem CID 157495119) has the molecular formula C51H41Cl2N3O6 and a molecular weight of 862.81 g/mol. Its IUPAC name is (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one.

Molecular Properties

• Compound Name: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one
• PubChem CID: 157495119
• Molecular Formula: C51H41Cl2N3O6
• Molecular Weight: 862.81 g/mol
• Exact Mass: 861.24
• IUPAC Name: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one
• SMILES: CN1C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@H]2C1=O.C[N+]1([O-])CC2c3ccccc3Oc3ccccc3C2C1=O.Cn1cc2c(c1)-c1cc(Cl)ccc1Oc1ccccc1-2
• InChI: InChI=1S/C17H14ClNO2.C17H12ClNO.C17H15NO3/c1-19-9-13-12-8-10(18)6-7-15(12)21-14-5-3-2-4-11(14)16(13)17(19)20;1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;1-18(20)10-13-11-6-2-4-8-14(11)21-15-9-5-3-7-12(15)16(13)17(18)19/h2-8,13,16H,9H2,1H3;2-10H,1H3;2-9,13,16H,10H2,1H3/t13-,16-;;/m1../s1
• InChIKey: IYEIPUNFNRRSDO-DRUSRECESA-N
• XLogP: 12.05
• TPSA: 93.06 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.81
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one?

The IUPAC name of (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one (CID 157495119) is (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one.

What is the SMILES notation for (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one?

The canonical SMILES for (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one is CN1C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@H]2C1=O.C[N+]1([O-])CC2c3ccccc3Oc3ccccc3C2C1=O.Cn1cc2c(c1)-c1cc(Cl)ccc1Oc1ccccc1-2.

What is the InChIKey of (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one?

The InChIKey is IYEIPUNFNRRSDO-DRUSRECESA-N. The full InChI is InChI=1S/C17H14ClNO2.C17H12ClNO.C17H15NO3/c1-19-9-13-12-8-10(18)6-7-15(12)21-14-5-3-2-4-11(14)16(13)17(19)20;1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;1-18(20)10-13-11-6-2-4-8-14(11)21-15-9-5-3-7-12(15)16(13)17(18)19/h2-8,13,16H,9H2,1H3;2-10H,1H3;2-9,13,16H,10H2,1H3/t13-,16-;;/m1../s1.

What are the key properties of (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one?

(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one has a molecular weight of 862.81 g/mol, XLogP of 12.05, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-3-one;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene;4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-3-one is sourced from PubChem (CID 157495119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).