10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C29H27N5O4 — CID 71715616

About 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71715616) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

• Compound Name: 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• PubChem CID: 71715616
• Molecular Formula: C29H27N5O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.21
• IUPAC Name: 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
• SMILES: Cc1nc2ccccc2n1Cc1c(C(N)=O)nc2n1CCOc1ccc(C#CC3(O)CCC4(C)OC34)cc1-2
• InChI: InChI=1S/C29H27N5O4/c1-17-31-20-5-3-4-6-21(20)34(17)16-22-24(25(30)35)32-26-19-15-18(7-8-23(19)37-14-13-33(22)26)9-10-29(36)12-11-28(2)27(29)38-28/h3-8,15,27,36H,11-14,16H2,1-2H3,(H2,30,35)
• InChIKey: JAZFOKUATMKUCL-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The IUPAC name of 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71715616) is 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

What is the SMILES notation for 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The canonical SMILES for 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is Cc1nc2ccccc2n1Cc1c(C(N)=O)nc2n1CCOc1ccc(C#CC3(O)CCC4(C)OC34)cc1-2.

What is the InChIKey of 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

The InChIKey is JAZFOKUATMKUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-17-31-20-5-3-4-6-21(20)34(17)16-22-24(25(30)35)32-26-19-15-18(7-8-23(19)37-14-13-33(22)26)9-10-29(36)12-11-28(2)27(29)38-28/h3-8,15,27,36H,11-14,16H2,1-2H3,(H2,30,35).

What are the key properties of 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?

10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(2-hydroxy-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl)ethynyl]-3-[(2-methylbenzimidazol-1-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71715616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).