(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide

C116H129FN20O22 — CID 158066538

About (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide

(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide (PubChem CID 158066538) has the molecular formula C116H129FN20O22 and a molecular weight of 2174.42 g/mol. Its IUPAC name is (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide
• PubChem CID: 158066538
• Molecular Formula: C116H129FN20O22
• Molecular Weight: 2174.42 g/mol
• Exact Mass: 2172.96
• IUPAC Name: (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide
• SMILES: C/C1=C\C[C@@H](C(=O)C(N)=O)NC(=O)c2cc(C)nn2-c2cccc(c2)OCC1.C/C1=C\C[C@@H](C=O)NC(=O)c2cc(C)nn2-c2cccc(c2)OCC1.Cc1cc2n(n1)-c1cccc(c1)OCCCCC[C@@H](C(=O)C(N)=O)NC2=O.Cc1cc2n(n1)-c1cccc(c1)OCCCCC[C@@H](C(=O)C(N)=O)NC2=O.Cn1cc2c(n1)-c1cccc(c1)OCCCCC[C@@H](C(=O)C(N)=O)NC2=O.O=C[C@@H]1CCCCCOc2ccc(F)c(c2)-c2ccccc2C(=O)N1
• InChI: InChI=1S/C20H20FNO3.C20H22N4O4.3C19H22N4O4.C19H21N3O3/c21-19-10-9-15-12-18(19)16-7-3-4-8-17(16)20(24)22-14(13-23)6-2-1-5-11-25-15;1-12-6-7-16(18(25)19(21)26)22-20(27)17-10-13(2)23-24(17)14-4-3-5-15(11-14)28-9-8-12;1-23-11-14-16(22-23)12-6-5-7-13(10-12)27-9-4-2-3-8-15(21-19(14)26)17(24)18(20)25;2*1-12-10-16-19(26)21-15(17(24)18(20)25)8-3-2-4-9-27-14-7-5-6-13(11-14)23(16)22-12;1-13-6-7-15(12-23)20-19(24)18-10-14(2)21-22(18)16-4-3-5-17(11-16)25-9-8-13/h3-4,7-10,12-14H,1-2,5-6,11H2,(H,22,24);3-6,10-11,16H,7-9H2,1-2H3,(H2,21,26)(H,22,27);3*5-7,10-11,15H,2-4,8-9H2,1H3,(H2,20,25)(H,21,26);3-6,10-12,15H,7-9H2,1-2H3,(H,20,24)/b;12-6+;;;;13-6+/t14-;16-;4*15-/m000000/s1
• InChIKey: FLHILEJTMIJYEY-DEDOQHBVSA-N
• XLogP: 11.56
• TPSA: 593.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 10
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.42
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide?

The IUPAC name of (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide (CID 158066538) is (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide.

What is the SMILES notation for (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide?

The canonical SMILES for (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide is C/C1=C\C[C@@H](C(=O)C(N)=O)NC(=O)c2cc(C)nn2-c2cccc(c2)OCC1.C/C1=C\C[C@@H](C=O)NC(=O)c2cc(C)nn2-c2cccc(c2)OCC1.Cc1cc2n(n1)-c1cccc(c1)OCCCCC[C@@H](C(=O)C(N)=O)NC2=O.Cc1cc2n(n1)-c1cccc(c1)OCCCCC[C@@H](C(=O)C(N)=O)NC2=O.Cn1cc2c(n1)-c1cccc(c1)OCCCCC[C@@H](C(=O)C(N)=O)NC2=O.O=C[C@@H]1CCCCCOc2ccc(F)c(c2)-c2ccccc2C(=O)N1.

What is the InChIKey of (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide?

The InChIKey is FLHILEJTMIJYEY-DEDOQHBVSA-N. The full InChI is InChI=1S/C20H20FNO3.C20H22N4O4.3C19H22N4O4.C19H21N3O3/c21-19-10-9-15-12-18(19)16-7-3-4-8-17(16)20(24)22-14(13-23)6-2-1-5-11-25-15;1-12-6-7-16(18(25)19(21)26)22-20(27)17-10-13(2)23-24(17)14-4-3-5-15(11-14)28-9-8-12;1-23-11-14-16(22-23)12-6-5-7-13(10-12)27-9-4-2-3-8-15(21-19(14)26)17(24)18(20)25;2*1-12-10-16-19(26)21-15(17(24)18(20)25)8-3-2-4-9-27-14-7-5-6-13(11-14)23(16)22-12;1-13-6-7-15(12-23)20-19(24)18-10-14(2)21-22(18)16-4-3-5-17(11-16)25-9-8-13/h3-4,7-10,12-14H,1-2,5-6,11H2,(H,22,24);3-6,10-11,16H,7-9H2,1-2H3,(H2,21,26)(H,22,27);3*5-7,10-11,15H,2-4,8-9H2,1H3,(H2,20,25)(H,21,26);3-6,10-12,15H,7-9H2,1-2H3,(H,20,24)/b;12-6+;;;;13-6+/t14-;16-;4*15-/m000000/s1.

What are the key properties of (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide?

(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide has a molecular weight of 2174.42 g/mol, XLogP of 11.56, 10 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaene-9-carbaldehyde;2-[(9S,11E)-4,12-dimethyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,11,16,18-hexaen-9-yl]-2-oxoacetamide;(10S)-20-fluoro-8-oxo-16-oxa-9-azatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,17(21),18-hexaene-10-carbaldehyde;bis(2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]-2-oxoacetamide);2-[(9S)-4-methyl-7-oxo-15-oxa-3,4,8-triazatricyclo[14.3.1.02,6]icosa-1(20),2,5,16,18-pentaen-9-yl]-2-oxoacetamide is sourced from PubChem (CID 158066538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).