3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde

C₃₇H₅₀ClN₃O₃ — CID 142443109

About 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(3-morpholin-4-ylazetidin-1-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)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde (PubChem CID 142443109) has the molecular formula C₃₇H₅₀ClN₃O₃ and a molecular weight of 620.28 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(3-morpholin-4-ylazetidin-1-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)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde
• PubChem CID: 142443109
• Molecular Formula: C₃₇H₅₀ClN₃O₃
• Molecular Weight: 620.28 g/mol
• Exact Mass: 619.35
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde
• SMILES: CC/C=C/C(CN1CC(N2CCOCC2)C1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C=O)cc21
• InChI: InChI=1S/C37H50ClN3O3/c1-3-5-7-29(20-39-23-33(24-39)40-14-16-43-17-15-40)35-11-9-30(35)21-41-22-31(34-12-10-32(38)19-28(34)6-4-2)26-44-37-13-8-27(25-42)18-36(37)41/h5,7-8,10,12-13,18-19,25,29-31,33,35H,3-4,6,9,11,14-17,20-24,26H2,1-2H3/b7-5+
• InChIKey: XGQONPZQXKGSHA-FNORWQNLSA-N
• XLogP: 6.71
• TPSA: 45.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.28
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-1-(3-morpholin-4-ylazetidin-1-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)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde (CID 142443109) is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(3-morpholin-4-ylazetidin-1-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)-1-(3-morpholin-4-ylazetidin-1-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)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde is CC/C=C/C(CN1CC(N2CCOCC2)C1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C=O)cc21.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde?

The InChIKey is XGQONPZQXKGSHA-FNORWQNLSA-N. The full InChI is InChI=1S/C37H50ClN3O3/c1-3-5-7-29(20-39-23-33(24-39)40-14-16-43-17-15-40)35-11-9-30(35)21-41-22-31(34-12-10-32(38)19-28(34)6-4-2)26-44-37-13-8-27(25-42)18-36(37)41/h5,7-8,10,12-13,18-19,25,29-31,33,35H,3-4,6,9,11,14-17,20-24,26H2,1-2H3/b7-5+.

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(3-morpholin-4-ylazetidin-1-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)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde has a molecular weight of 620.28 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-(3-morpholin-4-ylazetidin-1-yl)hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde is sourced from PubChem (CID 142443109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142443109 — identifiers, structure, computed properties (public domain)

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