N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide

C39H59ClN4O7S — CID 153341433

About N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide

N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide (PubChem CID 153341433) has the molecular formula C39H59ClN4O7S and a molecular weight of 763.44 g/mol. Its IUPAC name is N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide.

Molecular Properties

• Compound Name: N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide
• PubChem CID: 153341433
• Molecular Formula: C39H59ClN4O7S
• Molecular Weight: 763.44 g/mol
• Exact Mass: 762.38
• IUPAC Name: N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(C)O)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCCOC)C1.CN(C)S(=O)NC=O
• InChI: InChI=1S/C36H51ClN2O5.C3H8N2O2S/c1-6-9-28-20-31(37)13-15-32(28)30-23-39(34-21-27(25(2)40)12-16-36(34)44-24-30)22-29-11-14-33(29)35(43-19-18-42-5)10-7-8-17-38(4)26(3)41;1-5(2)8(7)4-3-6/h7,10,12-13,15-16,20-21,25,29-30,33,35,40H,6,8-9,11,14,17-19,22-24H2,1-5H3;3H,1-2H3,(H,4,6)/b10-7+
• InChIKey: ICOBJJUPQXUXKV-HCUGZAAXSA-N
• XLogP: 5.68
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.44
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide?

The IUPAC name of N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide (CID 153341433) is N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide.

What is the SMILES notation for N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide?

The canonical SMILES for N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide is CCCc1cc(Cl)ccc1C1COc2ccc(C(C)O)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCCOC)C1.CN(C)S(=O)NC=O.

What is the InChIKey of N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide?

The InChIKey is ICOBJJUPQXUXKV-HCUGZAAXSA-N. The full InChI is InChI=1S/C36H51ClN2O5.C3H8N2O2S/c1-6-9-28-20-31(37)13-15-32(28)30-23-39(34-21-27(25(2)40)12-16-36(34)44-24-30)22-29-11-14-33(29)35(43-19-18-42-5)10-7-8-17-38(4)26(3)41;1-5(2)8(7)4-3-6/h7,10,12-13,15-16,20-21,25,29-30,33,35,40H,6,8-9,11,14,17-19,22-24H2,1-5H3;3H,1-2H3,(H,4,6)/b10-7+;.

What are the key properties of N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide?

N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide has a molecular weight of 763.44 g/mol, XLogP of 5.68, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-5-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]-5-(2-methoxyethoxy)pent-3-enyl]-N-methylacetamide;N-dimethylsulfinamoylformamide is sourced from PubChem (CID 153341433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).