3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C36H40N4O6 — CID 163507673

About 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 163507673) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• PubChem CID: 163507673
• Molecular Formula: C36H40N4O6
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• SMILES: NCC(=O)Nc1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1
• InChI: InChI=1S/C36H40N4O6/c37-21-33(41)38-26-7-11-30(39-12-15-44-16-13-39)25(18-26)22-46-27-8-10-29-32(20-27)45-17-14-40-31-19-24(36(42)43)6-9-28(31)34(35(29)40)23-4-2-1-3-5-23/h6-11,18-20,23H,1-5,12-17,21-22,37H2,(H,38,41)(H,42,43)
• InChIKey: CZXICVSBYWZJKX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The IUPAC name of 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 163507673) is 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

What is the SMILES notation for 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The canonical SMILES for 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is NCC(=O)Nc1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3ccc(C(=O)O)cc32)c1.

What is the InChIKey of 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The InChIKey is CZXICVSBYWZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6/c37-21-33(41)38-26-7-11-30(39-12-15-44-16-13-39)25(18-26)22-46-27-8-10-29-32(20-27)45-17-14-40-31-19-24(36(42)43)6-9-28(31)34(35(29)40)23-4-2-1-3-5-23/h6-11,18-20,23H,1-5,12-17,21-22,37H2,(H,38,41)(H,42,43).

What are the key properties of 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 624.74 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 163507673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).