1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C59H74N8O9S — CID 171638006

About 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 171638006) has the molecular formula C59H74N8O9S and a molecular weight of 1071.35 g/mol. Its IUPAC name is 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• PubChem CID: 171638006
• Molecular Formula: C59H74N8O9S
• Molecular Weight: 1071.35 g/mol
• Exact Mass: 1070.53
• IUPAC Name: 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• SMILES: CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OCc4cn(CCOCCOCCOCCOCCNCc5ccc6c(c5)c5ccc(-c7cccs7)cc5n6CC)nn4)c3)cc2C2OC2N[C@H]2CCCN(C)C2)C1
• InChI: InChI=1S/C59H74N8O9S/c1-5-56(68)65-17-21-74-57-45(37-65)30-43(33-52(57)58-59(76-58)61-46-9-7-16-64(3)38-46)44-31-48(69-4)35-49(32-44)75-40-47-39-66(63-62-47)18-20-71-23-25-73-27-26-72-24-22-70-19-15-60-36-41-11-14-53-51(29-41)50-13-12-42(55-10-8-28-77-55)34-54(50)67(53)6-2/h8,10-14,28-35,39,46,58-61H,5-7,9,15-27,36-38,40H2,1-4H3/t46-,58?,59?/m0/s1
• InChIKey: JYRKAZLUQPSMNR-LQPMPZIJSA-N
• XLogP: 8.46
• TPSA: 160.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.35
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?

The IUPAC name of 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 171638006) is 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

What is the SMILES notation for 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?

The canonical SMILES for 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OCc4cn(CCOCCOCCOCCOCCNCc5ccc6c(c5)c5ccc(-c7cccs7)cc5n6CC)nn4)c3)cc2C2OC2N[C@H]2CCCN(C)C2)C1.

What is the InChIKey of 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?

The InChIKey is JYRKAZLUQPSMNR-LQPMPZIJSA-N. The full InChI is InChI=1S/C59H74N8O9S/c1-5-56(68)65-17-21-74-57-45(37-65)30-43(33-52(57)58-59(76-58)61-46-9-7-16-64(3)38-46)44-31-48(69-4)35-49(32-44)75-40-47-39-66(63-62-47)18-20-71-23-25-73-27-26-72-24-22-70-19-15-60-36-41-11-14-53-51(29-41)50-13-12-42(55-10-8-28-77-55)34-54(50)67(53)6-2/h8,10-14,28-35,39,46,58-61H,5-7,9,15-27,36-38,40H2,1-4H3/t46-,58?,59?/m0/s1.

What are the key properties of 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?

1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 1071.35 g/mol, XLogP of 8.46, 28 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-[[1-[2-[2-[2-[2-[2-[(9-ethyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-methoxyphenyl]-9-[3-[[(3S)-1-methylpiperidin-3-yl]amino]oxiran-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 171638006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).