3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine

C41H63ClN4O3S — CID 142443508

About 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine

3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine (PubChem CID 142443508) has the molecular formula C41H63ClN4O3S and a molecular weight of 727.50 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine
• PubChem CID: 142443508
• Molecular Formula: C41H63ClN4O3S
• Molecular Weight: 727.50 g/mol
• Exact Mass: 726.43
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine
• SMILES: C=S(CC)NC(=O)c1ccc2c(c1)N(CC1CCC1C(/C=C/C(C)C)OC)CC(c1ccc(Cl)cc1CCC)CO2.CN1CC(C)(N(C)C)C1
• InChI: InChI=1S/C34H47ClN2O3S.C7H16N2/c1-7-9-24-18-28(35)13-15-29(24)27-21-37(20-26-11-14-30(26)32(39-5)16-10-23(3)4)31-19-25(12-17-33(31)40-22-27)34(38)36-41(6)8-2;1-7(8(2)3)5-9(4)6-7/h10,12-13,15-19,23,26-27,30,32H,6-9,11,14,20-22H2,1-5H3,(H,36,38);5-6H2,1-4H3/b16-10+
• InChIKey: DWVGTHNPDZUXCJ-QFHYWFJHSA-N
• XLogP: 8.15
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.50
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine (CID 142443508) is 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine is C=S(CC)NC(=O)c1ccc2c(c1)N(CC1CCC1C(/C=C/C(C)C)OC)CC(c1ccc(Cl)cc1CCC)CO2.CN1CC(C)(N(C)C)C1.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine?

The InChIKey is DWVGTHNPDZUXCJ-QFHYWFJHSA-N. The full InChI is InChI=1S/C34H47ClN2O3S.C7H16N2/c1-7-9-24-18-28(35)13-15-29(24)27-21-37(20-26-11-14-30(26)32(39-5)16-10-23(3)4)31-19-25(12-17-33(31)40-22-27)34(38)36-41(6)8-2;1-7(8(2)3)5-9(4)6-7/h10,12-13,15-19,23,26-27,30,32H,6-9,11,14,20-22H2,1-5H3,(H,36,38);5-6H2,1-4H3/b16-10+;.

What are the key properties of 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine?

3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine has a molecular weight of 727.50 g/mol, XLogP of 8.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-N-[ethyl(methylidene)-λ4-sulfanyl]-5-[[2-[(E)-1-methoxy-4-methylpent-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide;N,N,1,3-tetramethylazetidin-3-amine is sourced from PubChem (CID 142443508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).