3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C31H36BN3O5 — CID 59003065

About 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 59003065) has the molecular formula C31H36BN3O5 and a molecular weight of 541.46 g/mol. Its IUPAC name is 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 59003065
• Molecular Formula: C31H36BN3O5
• Molecular Weight: 541.46 g/mol
• Exact Mass: 541.27
• IUPAC Name: 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
• SMILES: CC1(C)OB(c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)OC1(C)C
• InChI: InChI=1S/C31H36BN3O5/c1-30(2)31(3,4)40-32(39-30)22-6-11-25-27(20-22)33-26-12-5-21(19-28(26)34-29(25)36)13-16-38-24-9-7-23(8-10-24)35-14-17-37-18-15-35/h5-12,19-20,33H,13-18H2,1-4H3,(H,34,36)
• InChIKey: SYXYJMXNLWDQDD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 59003065) is 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is CC1(C)OB(c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)OC1(C)C.

What is the InChIKey of 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

The InChIKey is SYXYJMXNLWDQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BN3O5/c1-30(2)31(3,4)40-32(39-30)22-6-11-25-27(20-22)33-26-12-5-21(19-28(26)34-29(25)36)13-16-38-24-9-7-23(8-10-24)35-14-17-37-18-15-35/h5-12,19-20,33H,13-18H2,1-4H3,(H,34,36).

What are the key properties of 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?

3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 541.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 59003065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).