7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

C73H47N11O3S — CID 159024114

About 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (PubChem CID 159024114) has the molecular formula C73H47N11O3S and a molecular weight of 1158.32 g/mol. Its IUPAC name is 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.

Molecular Properties

• Compound Name: 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
• PubChem CID: 159024114
• Molecular Formula: C73H47N11O3S
• Molecular Weight: 1158.32 g/mol
• Exact Mass: 1157.36
• IUPAC Name: 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
• SMILES: CC1(C)c2cn[nH]c2-c2ncoc21.c1ccc2c(c1)cnc1c2ccc2c1ccc1oc3ccccc3c12.c1ccc2c(c1)cnc1c2ccc2c1ccc1sc3ccccc3c12.c1cnc2c(c1)ccc1cn[nH]c12.c1nc2c(ccc3cn[nH]c32)o1
• InChI: InChI=1S/C23H13NO.C23H13NS.C10H7N3.C9H9N3O.C8H5N3O/c2*1-2-6-15-14(5-1)13-24-23-17(15)10-9-16-18(23)11-12-21-22(16)19-7-3-4-8-20(19)25-21;1-2-7-3-4-8-6-12-13-10(8)9(7)11-5-1;1-9(2)5-3-11-12-6(5)7-8(9)13-4-10-7;1-2-6-8(9-4-12-6)7-5(1)3-10-11-7/h2*1-13H;1-6H,(H,12,13);3-4H,1-2H3,(H,11,12);1-4H,(H,10,11)
• InChIKey: JUBQSSWLGMVOOB-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 189.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.32
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The IUPAC name of 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (CID 159024114) is 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.

What is the SMILES notation for 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The canonical SMILES for 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is CC1(C)c2cn[nH]c2-c2ncoc21.c1ccc2c(c1)cnc1c2ccc2c1ccc1oc3ccccc3c12.c1ccc2c(c1)cnc1c2ccc2c1ccc1sc3ccccc3c12.c1cnc2c(c1)ccc1cn[nH]c12.c1nc2c(ccc3cn[nH]c32)o1.

What is the InChIKey of 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

The InChIKey is JUBQSSWLGMVOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO.C23H13NS.C10H7N3.C9H9N3O.C8H5N3O/c2*1-2-6-15-14(5-1)13-24-23-17(15)10-9-16-18(23)11-12-21-22(16)19-7-3-4-8-20(19)25-21;1-2-7-3-4-8-6-12-13-10(8)9(7)11-5-1;1-9(2)5-3-11-12-6(5)7-8(9)13-4-10-7;1-2-6-8(9-4-12-6)7-5(1)3-10-11-7/h2*1-13H;1-6H,(H,12,13);3-4H,1-2H3,(H,11,12);1-4H,(H,10,11).

What are the key properties of 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?

7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene has a molecular weight of 1158.32 g/mol, XLogP of 18.87, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is sourced from PubChem (CID 159024114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).