1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate

C51H56N6O11 — CID 158667773

About 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate

1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate (PubChem CID 158667773) has the molecular formula C51H56N6O11 and a molecular weight of 929.04 g/mol. Its IUPAC name is 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate.

Molecular Properties

• Compound Name: 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate
• PubChem CID: 158667773
• Molecular Formula: C51H56N6O11
• Molecular Weight: 929.04 g/mol
• Exact Mass: 928.40
• IUPAC Name: 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate
• SMILES: CC(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(=O)C1=Cc2ccc(C(C)=O)cc2N=C(N)C1.CC(=O)C1=Cc2ccc(C(C)=O)cc2N=C(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C19H22N2O4.C18H20N2O5.C14H14N2O2/c1-11(22)13-6-7-14-8-15(12(2)23)10-17(20-16(14)9-13)21-18(24)25-19(3,4)5;1-10(21)13-7-11-5-6-12(16(22)23)8-14(11)19-15(9-13)20-17(24)25-18(2,3)4;1-8(17)10-3-4-11-5-12(9(2)18)7-14(15)16-13(11)6-10/h6-9H,10H2,1-5H3,(H,20,21,24);5-8H,9H2,1-4H3,(H,22,23)(H,19,20,24);3-6H,7H2,1-2H3,(H2,15,16)
• InChIKey: IDOOGEQUGWHBBM-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 262.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.04
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate?

The IUPAC name of 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate (CID 158667773) is 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate.

What is the SMILES notation for 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate?

The canonical SMILES for 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate is CC(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(=O)C1=Cc2ccc(C(C)=O)cc2N=C(N)C1.CC(=O)C1=Cc2ccc(C(C)=O)cc2N=C(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate?

The InChIKey is IDOOGEQUGWHBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.C18H20N2O5.C14H14N2O2/c1-11(22)13-6-7-14-8-15(12(2)23)10-17(20-16(14)9-13)21-18(24)25-19(3,4)5;1-10(21)13-7-11-5-6-12(16(22)23)8-14(11)19-15(9-13)20-17(24)25-18(2,3)4;1-8(17)10-3-4-11-5-12(9(2)18)7-14(15)16-13(11)6-10/h6-9H,10H2,1-5H3,(H,20,21,24);5-8H,9H2,1-4H3,(H,22,23)(H,19,20,24);3-6H,7H2,1-2H3,(H2,15,16).

What are the key properties of 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate?

1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate has a molecular weight of 929.04 g/mol, XLogP of 9.39, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate is sourced from PubChem (CID 158667773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).