3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol

C35H48ClF3N2O5S — CID 142443399

About 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol (PubChem CID 142443399) has the molecular formula C35H48ClF3N2O5S and a molecular weight of 701.29 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol
• PubChem CID: 142443399
• Molecular Formula: C35H48ClF3N2O5S
• Molecular Weight: 701.29 g/mol
• Exact Mass: 700.29
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol
• SMILES: CC/C=C/C(CO)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.OCC(F)(F)F
• InChI: InChI=1S/C33H45ClN2O4S.C2H3F3O/c1-5-7-9-26(20-37)30-13-10-25(30)18-36-19-27(29-14-12-28(34)16-23(29)8-6-2)21-40-32-15-11-24(17-31(32)36)33(38)35-41(39)22(3)4;3-2(4,5)1-6/h7,9,11-12,14-17,22,25-27,30,37H,5-6,8,10,13,18-21H2,1-4H3,(H,35,38);6H,1H2/b9-7+
• InChIKey: HYIDVBGJARTWMD-BXTVWIJMSA-N
• XLogP: 7.22
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.29
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol (CID 142443399) is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol is CC/C=C/C(CO)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.OCC(F)(F)F.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol?

The InChIKey is HYIDVBGJARTWMD-BXTVWIJMSA-N. The full InChI is InChI=1S/C33H45ClN2O4S.C2H3F3O/c1-5-7-9-26(20-37)30-13-10-25(30)18-36-19-27(29-14-12-28(34)16-23(29)8-6-2)21-40-32-15-11-24(17-31(32)36)33(38)35-41(39)22(3)4;3-2(4,5)1-6/h7,9,11-12,14-17,22,25-27,30,37H,5-6,8,10,13,18-21H2,1-4H3,(H,35,38);6H,1H2/b9-7+;.

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol?

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol has a molecular weight of 701.29 g/mol, XLogP of 7.22, 12 rotatable bonds, 3 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-hydroxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;2,2,2-trifluoroethanol is sourced from PubChem (CID 142443399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).