[3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

C27H33ClN6O4 — CID 118272729

About [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate

[3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118272729) has the molecular formula C27H33ClN6O4 and a molecular weight of 541.05 g/mol. Its IUPAC name is [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

Molecular Properties

• Compound Name: [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118272729
• Molecular Formula: C27H33ClN6O4
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.23
• IUPAC Name: [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: CCN1C(=O)C(C)(C)CCc2c1ccc(Nc1ncc(Cl)c(NC3C4C=CC(C4)C3OC(N)=O)n1)c2OC
• InChI: InChI=1S/C27H33ClN6O4/c1-5-34-19-9-8-18(22(37-4)16(19)10-11-27(2,3)24(34)35)31-26-30-13-17(28)23(33-26)32-20-14-6-7-15(12-14)21(20)38-25(29)36/h6-9,13-15,20-21H,5,10-12H2,1-4H3,(H2,29,36)(H2,30,31,32,33)
• InChIKey: OHXXSIXNFNIVAT-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 131.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The IUPAC name of [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118272729) is [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

What is the SMILES notation for [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The canonical SMILES for [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is CCN1C(=O)C(C)(C)CCc2c1ccc(Nc1ncc(Cl)c(NC3C4C=CC(C4)C3OC(N)=O)n1)c2OC.

What is the InChIKey of [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

The InChIKey is OHXXSIXNFNIVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O4/c1-5-34-19-9-8-18(22(37-4)16(19)10-11-27(2,3)24(34)35)31-26-30-13-17(28)23(33-26)32-20-14-6-7-15(12-14)21(20)38-25(29)36/h6-9,13-15,20-21H,5,10-12H2,1-4H3,(H2,29,36)(H2,30,31,32,33).

What are the key properties of [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate?

[3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 541.05 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-chloro-2-[(1-ethyl-6-methoxy-3,3-dimethyl-2-oxo-4,5-dihydro-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118272729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).