13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one

C111H130B6N16O17 — CID 167539886

About 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one

13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one (PubChem CID 167539886) has the molecular formula C111H130B6N16O17 and a molecular weight of 2025.23 g/mol. Its IUPAC name is 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one
• PubChem CID: 167539886
• Molecular Formula: C111H130B6N16O17
• Molecular Weight: 2025.23 g/mol
• Exact Mass: 2025.04
• IUPAC Name: 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one
• SMILES: CC(=O)N1CC[C@@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCC(=O)N1CC[C@@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)N1CC[C@@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)N1CC[C@@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCCC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.O=C(CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)c1ccccc1
• InChI: InChI=1S/C21H19BN2O3.2C19H24BN3O3.C18H22BN3O3.C17H20BN3O3.C17H21BN2O2/c25-18(14-4-2-1-3-5-14)10-13-8-15(9-13)17-11-22(26)27-19-12-24-21-16(20(17)19)6-7-23-21;2*1-3-4-17(24)23-8-6-12(2)15(11-23)14-9-20(25)26-16-10-22-19-13(18(14)16)5-7-21-19;1-3-16(23)22-7-5-11(2)14(10-22)13-8-19(24)25-15-9-21-18-12(17(13)15)4-6-20-18;1-10-4-6-21(11(2)22)9-14(10)13-7-18(23)24-15-8-20-17-12(16(13)15)3-5-19-17;1-2-3-4-11-7-12(8-11)14-9-18(21)22-15-10-20-17-13(16(14)15)5-6-19-17/h1-7,11-13,15,26H,8-10H2,(H,23,24);2*5,7,9-10,12,15,25H,3-4,6,8,11H2,1-2H3,(H,21,22);4,6,8-9,11,14,24H,3,5,7,10H2,1-2H3,(H,20,21);3,5,7-8,10,14,23H,4,6,9H2,1-2H3,(H,19,20);5-6,9-12,21H,2-4,7-8H2,1H3,(H,19,20)/t;2*12-,15?;11-,14?;10-,14?;/m.1111./s1
• InChIKey: BASNTBJJDYDNRD-NRGXVTQUSA-N
• XLogP: 16.63
• TPSA: 447.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2025.23
LogP ≤ 5	16.63
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 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one?

The IUPAC name of 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one (CID 167539886) is 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one.

What is the SMILES notation for 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one?

The canonical SMILES for 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one is CC(=O)N1CC[C@@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCC(=O)N1CC[C@@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)N1CC[C@@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCC(=O)N1CC[C@@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.CCCCC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.O=C(CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1)c1ccccc1.

What is the InChIKey of 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one?

The InChIKey is BASNTBJJDYDNRD-NRGXVTQUSA-N. The full InChI is InChI=1S/C21H19BN2O3.2C19H24BN3O3.C18H22BN3O3.C17H20BN3O3.C17H21BN2O2/c25-18(14-4-2-1-3-5-14)10-13-8-15(9-13)17-11-22(26)27-19-12-24-21-16(20(17)19)6-7-23-21;2*1-3-4-17(24)23-8-6-12(2)15(11-23)14-9-20(25)26-16-10-22-19-13(18(14)16)5-7-21-19;1-3-16(23)22-7-5-11(2)14(10-22)13-8-19(24)25-15-9-21-18-12(17(13)15)4-6-20-18;1-10-4-6-21(11(2)22)9-14(10)13-7-18(23)24-15-8-20-17-12(16(13)15)3-5-19-17;1-2-3-4-11-7-12(8-11)14-9-18(21)22-15-10-20-17-13(16(14)15)5-6-19-17/h1-7,11-13,15,26H,8-10H2,(H,23,24);2*5,7,9-10,12,15,25H,3-4,6,8,11H2,1-2H3,(H,21,22);4,6,8-9,11,14,24H,3,5,7,10H2,1-2H3,(H,20,21);3,5,7-8,10,14,23H,4,6,9H2,1-2H3,(H,19,20);5-6,9-12,21H,2-4,7-8H2,1H3,(H,19,20)/t;2*12-,15?;11-,14?;10-,14?;/m.1111./s1.

What are the key properties of 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one?

13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one has a molecular weight of 2025.23 g/mol, XLogP of 16.63, 17 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3-butylcyclobutyl)-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-1-phenylethanone;bis(1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one);1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]ethanone;1-[(4R)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 167539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).