3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol

C41H61ClN4O5S — CID 142443211

About 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol

3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol (PubChem CID 142443211) has the molecular formula C41H61ClN4O5S and a molecular weight of 757.48 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol
• PubChem CID: 142443211
• Molecular Formula: C41H61ClN4O5S
• Molecular Weight: 757.48 g/mol
• Exact Mass: 756.41
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)NS(=O)CC)cc2N(CC2CCC2C(/C=C/C(C)C)CN2CCN(C3COC3)CC2)C1.CO
• InChI: InChI=1S/C40H57ClN4O4S.CH4O/c1-5-7-29-20-34(41)12-14-36(29)33-24-45(38-21-30(11-15-39(38)49-25-33)40(46)42-50(47)6-2)23-32-10-13-37(32)31(9-8-28(3)4)22-43-16-18-44(19-17-43)35-26-48-27-35;1-2/h8-9,11-12,14-15,20-21,28,31-33,35,37H,5-7,10,13,16-19,22-27H2,1-4H3,(H,42,46);2H,1H3/b9-8+
• InChIKey: GYBGJHYRJVTWDY-HRNDJLQDSA-N
• XLogP: 6.17
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.48
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol (CID 142443211) is 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol is CCCc1cc(Cl)ccc1C1COc2ccc(C(=O)NS(=O)CC)cc2N(CC2CCC2C(/C=C/C(C)C)CN2CCN(C3COC3)CC2)C1.CO.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

The InChIKey is GYBGJHYRJVTWDY-HRNDJLQDSA-N. The full InChI is InChI=1S/C40H57ClN4O4S.CH4O/c1-5-7-29-20-34(41)12-14-36(29)33-24-45(38-21-30(11-15-39(38)49-25-33)40(46)42-50(47)6-2)23-32-10-13-37(32)31(9-8-28(3)4)22-43-16-18-44(19-17-43)35-26-48-27-35;1-2/h8-9,11-12,14-15,20-21,28,31-33,35,37H,5-7,10,13,16-19,22-27H2,1-4H3,(H,42,46);2H,1H3/b9-8+;.

What are the key properties of 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol?

3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol has a molecular weight of 757.48 g/mol, XLogP of 6.17, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-N-ethylsulfinyl-5-[[2-[(E)-5-methyl-1-[4-(oxetan-3-yl)piperazin-1-yl]hex-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;methanol is sourced from PubChem (CID 142443211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).