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

C29H37ClN8O5 — CID 118272773

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

[(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (PubChem CID 118272773) has the molecular formula C29H37ClN8O5 and a molecular weight of 613.12 g/mol. Its IUPAC name is [(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

Molecular Properties

• Compound Name: [(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• PubChem CID: 118272773
• Molecular Formula: C29H37ClN8O5
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.26
• IUPAC Name: [(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate
• SMILES: CCN1C(=O)C(NC(=O)CN(C)C)CCc2c1ccc(Nc1ncc(Cl)c(NC3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
• InChI: InChI=1S/C29H37ClN8O5/c1-5-38-21-11-10-19(25(42-4)17(21)8-9-20(27(38)40)33-22(39)14-37(2)3)34-29-32-13-18(30)26(36-29)35-23-15-6-7-16(12-15)24(23)43-28(31)41/h6-7,10-11,13,15-16,20,23-24H,5,8-9,12,14H2,1-4H3,(H2,31,41)(H,33,39)(H2,32,34,35,36)/t15-,16+,20?,23?,24-/m0/s1
• InChIKey: BCWXNFWMLVJMNY-SEZUVQQXSA-N
• XLogP: 2.68
• TPSA: 164.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate (CID 118272773) is [(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate.

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

The canonical SMILES for [(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is CCN1C(=O)C(NC(=O)CN(C)C)CCc2c1ccc(Nc1ncc(Cl)c(NC3[C@@H](OC(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC.

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

The InChIKey is BCWXNFWMLVJMNY-SEZUVQQXSA-N. The full InChI is InChI=1S/C29H37ClN8O5/c1-5-38-21-11-10-19(25(42-4)17(21)8-9-20(27(38)40)33-22(39)14-37(2)3)34-29-32-13-18(30)26(36-29)35-23-15-6-7-16(12-15)24(23)43-28(31)41/h6-7,10-11,13,15-16,20,23-24H,5,8-9,12,14H2,1-4H3,(H2,31,41)(H,33,39)(H2,32,34,35,36)/t15-,16+,20?,23?,24-/m0/s1.

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

[(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate has a molecular weight of 613.12 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R)-3-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] carbamate is sourced from PubChem (CID 118272773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).