3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol

C32H39N5O4 — CID 138592444

About 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol

3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol (PubChem CID 138592444) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol
• PubChem CID: 138592444
• Molecular Formula: C32H39N5O4
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.30
• IUPAC Name: 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol
• SMILES: COc1cc(C(CC(O)OC)c2ccc3c(c2)C(N2Cc4cccnc4OC(C)(C)C2)CC3)c(C)c2nnn(C)c12
• InChI: InChI=1S/C32H39N5O4/c1-19-23(15-27(39-5)30-29(19)34-35-36(30)4)24(16-28(38)40-6)21-10-9-20-11-12-26(25(20)14-21)37-17-22-8-7-13-33-31(22)41-32(2,3)18-37/h7-10,13-15,24,26,28,38H,11-12,16-18H2,1-6H3
• InChIKey: BQEPTMJWIKCECO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 94.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol?

The IUPAC name of 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol (CID 138592444) is 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol.

What is the SMILES notation for 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol?

The canonical SMILES for 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol is COc1cc(C(CC(O)OC)c2ccc3c(c2)C(N2Cc4cccnc4OC(C)(C)C2)CC3)c(C)c2nnn(C)c12.

What is the InChIKey of 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol?

The InChIKey is BQEPTMJWIKCECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-19-23(15-27(39-5)30-29(19)34-35-36(30)4)24(16-28(38)40-6)21-10-9-20-11-12-26(25(20)14-21)37-17-22-8-7-13-33-31(22)41-32(2,3)18-37/h7-10,13-15,24,26,28,38H,11-12,16-18H2,1-6H3.

What are the key properties of 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol?

3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol has a molecular weight of 557.70 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-1-methoxy-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propan-1-ol is sourced from PubChem (CID 138592444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).