3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde

C39H54ClN3O4 — CID 142443163

About 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde

3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde (PubChem CID 142443163) has the molecular formula C39H54ClN3O4 and a molecular weight of 664.33 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde
• PubChem CID: 142443163
• Molecular Formula: C39H54ClN3O4
• Molecular Weight: 664.33 g/mol
• Exact Mass: 663.38
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde
• SMILES: CC/C=C/[C@](CN1CCN2C[C@@H](C)OCC2C1)(OC)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C=O)cc21
• InChI: InChI=1S/C39H54ClN3O4/c1-5-7-15-39(45-4,27-41-16-17-42-20-28(3)46-26-34(42)23-41)36-13-10-31(36)21-43-22-32(35-12-11-33(40)19-30(35)8-6-2)25-47-38-14-9-29(24-44)18-37(38)43/h7,9,11-12,14-15,18-19,24,28,31-32,34,36H,5-6,8,10,13,16-17,20-23,25-27H2,1-4H3/b15-7+/t28-,31?,32?,34?,36?,39-/m1/s1
• InChIKey: XECPTAXRVZBVIP-UHMGGMADSA-N
• XLogP: 6.87
• TPSA: 54.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.33
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde (CID 142443163) is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde is CC/C=C/[C@](CN1CCN2C[C@@H](C)OCC2C1)(OC)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C=O)cc21.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?

The InChIKey is XECPTAXRVZBVIP-UHMGGMADSA-N. The full InChI is InChI=1S/C39H54ClN3O4/c1-5-7-15-39(45-4,27-41-16-17-42-20-28(3)46-26-34(42)23-41)36-13-10-31(36)21-43-22-32(35-12-11-33(40)19-30(35)8-6-2)25-47-38-14-9-29(24-44)18-37(38)43/h7,9,11-12,14-15,18-19,24,28,31-32,34,36H,5-6,8,10,13,16-17,20-23,25-27H2,1-4H3/b15-7+/t28-,31?,32?,34?,36?,39-/m1/s1.

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?

3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde has a molecular weight of 664.33 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-methoxy-1-[(3R)-3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde is sourced from PubChem (CID 142443163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).