1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C42H63ClN4O5S — CID 142443434

About 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 142443434) has the molecular formula C42H63ClN4O5S and a molecular weight of 771.51 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

• Compound Name: 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• PubChem CID: 142443434
• Molecular Formula: C42H63ClN4O5S
• Molecular Weight: 771.51 g/mol
• Exact Mass: 770.42
• IUPAC Name: 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
• SMILES: C1CN2CCOCC2CN1.CC/C=C/[C@](C)(OCC)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21
• InChI: InChI=1S/C35H49ClN2O4S.C7H14N2O/c1-7-10-18-35(6,42-9-3)31-16-12-27(31)21-38-22-28(30-15-14-29(36)19-25(30)11-8-2)23-41-33-17-13-26(20-32(33)38)34(39)37-43(40)24(4)5;1-2-9-3-4-10-6-7(9)5-8-1/h10,13-15,17-20,24,27-28,31H,7-9,11-12,16,21-23H2,1-6H3,(H,37,39);7-8H,1-6H2/b18-10+;/t27?,28?,31?,35-,43?;/m0./s1
• InChIKey: QHKNGFOSTPBEPA-XKVFITHYSA-N
• XLogP: 7.16
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.51
LogP ≤ 5	7.16
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 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 142443434) is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is C1CN2CCOCC2CN1.CC/C=C/[C@](C)(OCC)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(=O)NS(=O)C(C)C)cc21.

What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

The InChIKey is QHKNGFOSTPBEPA-XKVFITHYSA-N. The full InChI is InChI=1S/C35H49ClN2O4S.C7H14N2O/c1-7-10-18-35(6,42-9-3)31-16-12-27(31)21-38-22-28(30-15-14-29(36)19-25(30)11-8-2)23-41-33-17-13-26(20-32(33)38)34(39)37-43(40)24(4)5;1-2-9-3-4-10-6-7(9)5-8-1/h10,13-15,17-20,24,27-28,31H,7-9,11-12,16,21-23H2,1-6H3,(H,37,39);7-8H,1-6H2/b18-10+;/t27?,28?,31?,35-,43?;/m0./s1.

What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?

1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 771.51 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;3-(4-chloro-2-propylphenyl)-5-[[2-[(E,2S)-2-ethoxyhex-3-en-2-yl]cyclobutyl]methyl]-N-propan-2-ylsulfinyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142443434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).