1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

C78H95B5N18O18S3 — CID 167693860

About 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (PubChem CID 167693860) has the molecular formula C78H95B5N18O18S3 and a molecular weight of 1722.99 g/mol. Its IUPAC name is 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

Molecular Properties

• Compound Name: 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
• PubChem CID: 167693860
• Molecular Formula: C78H95B5N18O18S3
• Molecular Weight: 1722.99 g/mol
• Exact Mass: 1722.67
• IUPAC Name: 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
• SMILES: CCCC(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCN(C)S(=O)(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCNC(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCNS(=O)(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCS(=O)(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1
• InChI: InChI=1S/C16H21BN4O4S.C16H19BN4O3.C16H18BN3O3.C15H19BN4O4S.C15H18BN3O4S/c1-3-6-20(2)26(23,24)21-9-11(10-21)13-7-17(22)25-14-8-19-16-12(15(13)14)4-5-18-16;1-2-4-19-16(22)21-8-10(9-21)12-6-17(23)24-13-7-20-15-11(14(12)13)3-5-18-15;1-2-3-14(21)20-8-10(9-20)12-6-17(22)23-13-7-19-16-11(15(12)13)4-5-18-16;1-2-4-19-25(22,23)20-8-10(9-20)12-6-16(21)24-13-7-18-15-11(14(12)13)3-5-17-15;1-2-5-24(21,22)19-8-10(9-19)12-6-16(20)23-13-7-18-15-11(14(12)13)3-4-17-15/h4-5,7-8,11,22H,3,6,9-10H2,1-2H3,(H,18,19);3,5-7,10,23H,2,4,8-9H2,1H3,(H,18,20)(H,19,22);4-7,10,22H,2-3,8-9H2,1H3,(H,18,19);3,5-7,10,19,21H,2,4,8-9H2,1H3,(H,17,18);3-4,6-7,10,20H,2,5,8-9H2,1H3,(H,17,18)
• InChIKey: XIVLZPUHKVTLLC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 470.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.99
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The IUPAC name of 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (CID 167693860) is 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

What is the SMILES notation for 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The canonical SMILES for 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is CCCC(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCN(C)S(=O)(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCNC(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCNS(=O)(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCS(=O)(=O)N1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.

What is the InChIKey of 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The InChIKey is XIVLZPUHKVTLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN4O4S.C16H19BN4O3.C16H18BN3O3.C15H19BN4O4S.C15H18BN3O4S/c1-3-6-20(2)26(23,24)21-9-11(10-21)13-7-17(22)25-14-8-19-16-12(15(13)14)4-5-18-16;1-2-4-19-16(22)21-8-10(9-21)12-6-17(23)24-13-7-20-15-11(14(12)13)3-5-18-15;1-2-3-14(21)20-8-10(9-20)12-6-17(22)23-13-7-19-16-11(15(12)13)4-5-18-16;1-2-4-19-25(22,23)20-8-10(9-20)12-6-16(21)24-13-7-18-15-11(14(12)13)3-5-17-15;1-2-5-24(21,22)19-8-10(9-19)12-6-16(20)23-13-7-18-15-11(14(12)13)3-4-17-15/h4-5,7-8,11,22H,3,6,9-10H2,1-2H3,(H,18,19);3,5-7,10,23H,2,4,8-9H2,1H3,(H,18,20)(H,19,22);4-7,10,22H,2-3,8-9H2,1H3,(H,18,19);3,5-7,10,19,21H,2,4,8-9H2,1H3,(H,17,18);3-4,6-7,10,20H,2,5,8-9H2,1H3,(H,17,18).

What are the key properties of 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene has a molecular weight of 1722.99 g/mol, XLogP of 5.47, 20 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)azetidin-1-yl]butan-1-one;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-methyl-N-propylazetidine-1-sulfonamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-carboxamide;3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-propylazetidine-1-sulfonamide;11-hydroxy-13-(1-propylsulfonylazetidin-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is sourced from PubChem (CID 167693860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).