3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol

C42H63ClF2N4O3S — CID 142444995

About 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol (PubChem CID 142444995) has the molecular formula C42H63ClF2N4O3S and a molecular weight of 777.51 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol
• PubChem CID: 142444995
• Molecular Formula: C42H63ClF2N4O3S
• Molecular Weight: 777.51 g/mol
• Exact Mass: 776.43
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol
• SMILES: C=S(NC)C(C)C(C)C/C=C/C(CN1CCN(CC(F)F)CC1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C=O)cc21.CO
• InChI: InChI=1S/C41H59ClF2N4O2S.CH4O/c1-6-8-32-22-36(42)13-15-37(32)35-25-48(39-21-31(27-49)11-16-40(39)50-28-35)24-34-12-14-38(34)33(10-7-9-29(2)30(3)51(5)45-4)23-46-17-19-47(20-18-46)26-41(43)44;1-2/h7,10-11,13,15-16,21-22,27,29-30,33-35,38,41,45H,5-6,8-9,12,14,17-20,23-26,28H2,1-4H3;2H,1H3/b10-7+
• InChIKey: CFTQAAGHAPGEOP-HCUGZAAXSA-N
• XLogP: 8.03
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.51
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol (CID 142444995) is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol is C=S(NC)C(C)C(C)C/C=C/C(CN1CCN(CC(F)F)CC1)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C=O)cc21.CO.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol?

The InChIKey is CFTQAAGHAPGEOP-HCUGZAAXSA-N. The full InChI is InChI=1S/C41H59ClF2N4O2S.CH4O/c1-6-8-32-22-36(42)13-15-37(32)35-25-48(39-21-31(27-49)11-16-40(39)50-28-35)24-34-12-14-38(34)33(10-7-9-29(2)30(3)51(5)45-4)23-46-17-19-47(20-18-46)26-41(43)44;1-2/h7,10-11,13,15-16,21-22,27,29-30,33-35,38,41,45H,5-6,8-9,12,14,17-20,23-26,28H2,1-4H3;2H,1H3/b10-7+;.

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol?

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol has a molecular weight of 777.51 g/mol, XLogP of 8.03, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-methyl-7-[methylamino(methylidene)-λ4-sulfanyl]oct-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carbaldehyde;methanol is sourced from PubChem (CID 142444995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).