7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

C59H70N8O10S — CID 171638380

About 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide

7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (PubChem CID 171638380) has the molecular formula C59H70N8O10S and a molecular weight of 1083.32 g/mol. Its IUPAC name is 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

• Compound Name: 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
• PubChem CID: 171638380
• Molecular Formula: C59H70N8O10S
• Molecular Weight: 1083.32 g/mol
• Exact Mass: 1082.49
• IUPAC Name: 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
• SMILES: C=CC(=O)n1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4cc(OC)cc(-c5cc6c(c(C(=O)N[C@H]7CCCN(C)C7)c5)OCCN(C(=O)CC)C6)c4)nn3)cc2c2ccc(-c3cccs3)cc21
• InChI: InChI=1S/C59H70N8O10S/c1-5-56(68)65-17-21-76-58-45(37-65)30-43(33-52(58)59(70)61-46-9-7-16-64(3)38-46)44-31-48(71-4)35-49(32-44)77-40-47-39-66(63-62-47)18-20-73-23-25-75-27-26-74-24-22-72-19-15-60-36-41-11-14-53-51(29-41)50-13-12-42(55-10-8-28-78-55)34-54(50)67(53)57(69)6-2/h6,8,10-14,28-35,39,46,60H,2,5,7,9,15-27,36-38,40H2,1,3-4H3,(H,61,70)/t46-/m0/s1
• InChIKey: NAXMITZAQSQOMK-DXQCBLCSSA-N
• XLogP: 8.01
• TPSA: 182.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.32
LogP ≤ 5	8.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The IUPAC name of 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide (CID 171638380) is 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide.

What is the SMILES notation for 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The canonical SMILES for 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is C=CC(=O)n1c2ccc(CNCCOCCOCCOCCOCCn3cc(COc4cc(OC)cc(-c5cc6c(c(C(=O)N[C@H]7CCCN(C)C7)c5)OCCN(C(=O)CC)C6)c4)nn3)cc2c2ccc(-c3cccs3)cc21.

What is the InChIKey of 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

The InChIKey is NAXMITZAQSQOMK-DXQCBLCSSA-N. The full InChI is InChI=1S/C59H70N8O10S/c1-5-56(68)65-17-21-76-58-45(37-65)30-43(33-52(58)59(70)61-46-9-7-16-64(3)38-46)44-31-48(71-4)35-49(32-44)77-40-47-39-66(63-62-47)18-20-73-23-25-75-27-26-74-24-22-72-19-15-60-36-41-11-14-53-51(29-41)50-13-12-42(55-10-8-28-78-55)34-54(50)67(53)57(69)6-2/h6,8,10-14,28-35,39,46,60H,2,5,7,9,15-27,36-38,40H2,1,3-4H3,(H,61,70)/t46-/m0/s1.

What are the key properties of 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide?

7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide has a molecular weight of 1083.32 g/mol, XLogP of 8.01, 27 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-methoxy-5-[[1-[2-[2-[2-[2-[2-[(9-prop-2-enoyl-7-thiophen-2-ylcarbazol-3-yl)methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 171638380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).