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

C29H36ClN7O4 — CID 67264480

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

(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 67264480) has the molecular formula C29H36ClN7O4 and a molecular weight of 582.11 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 67264480
• Molecular Formula: C29H36ClN7O4
• Molecular Weight: 582.11 g/mol
• Exact Mass: 581.25
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CCN1C(=O)[C@H](N2CCOCC2)CCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
• InChI: InChI=1S/C29H36ClN7O4/c1-3-37-21-9-7-20(25(40-2)18(21)6-8-22(28(37)39)36-10-12-41-13-11-36)33-29-32-15-19(30)27(35-29)34-24-17-5-4-16(14-17)23(24)26(31)38/h4-5,7,9,15-17,22-24H,3,6,8,10-14H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t16-,17+,22-,23+,24-/m1/s1
• InChIKey: CFKZDLGBSRIXAS-YPVLGUGLSA-N
• XLogP: 2.97
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.11
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 67264480) is (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

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

The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN1C(=O)[C@H](N2CCOCC2)CCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC.

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

The InChIKey is CFKZDLGBSRIXAS-YPVLGUGLSA-N. The full InChI is InChI=1S/C29H36ClN7O4/c1-3-37-21-9-7-20(25(40-2)18(21)6-8-22(28(37)39)36-10-12-41-13-11-36)33-29-32-15-19(30)27(35-29)34-24-17-5-4-16(14-17)23(24)26(31)38/h4-5,7,9,15-17,22-24H,3,6,8,10-14H2,1-2H3,(H2,31,38)(H2,32,33,34,35)/t16-,17+,22-,23+,24-/m1/s1.

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

(1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 582.11 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[[(3R)-1-ethyl-6-methoxy-3-morpholin-4-yl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 67264480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).