1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide

C31H40FN7O7S — CID 171740273

About 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide

1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 171740273) has the molecular formula C31H40FN7O7S and a molecular weight of 673.77 g/mol. Its IUPAC name is 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 171740273
• Molecular Formula: C31H40FN7O7S
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.27
• IUPAC Name: 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CCC(N5CCC(C(=O)NO)CC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C31H40FN7O7S/c1-44-30-25(37-47(2,42)43)15-20(18-33-30)27-24-16-21(32)17-26(28(24)35-31(34-27)39-11-13-45-14-12-39)46-23-5-3-22(4-6-23)38-9-7-19(8-10-38)29(40)36-41/h15-19,22-23,37,41H,3-14H2,1-2H3,(H,36,40)
• InChIKey: XFFLJYVOMSLOBF-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 168.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide (CID 171740273) is 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(OC4CCC(N5CCC(C(=O)NO)CC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.

What is the InChIKey of 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is XFFLJYVOMSLOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O7S/c1-44-30-25(37-47(2,42)43)15-20(18-33-30)27-24-16-21(32)17-26(28(24)35-31(34-27)39-11-13-45-14-12-39)46-23-5-3-22(4-6-23)38-9-7-19(8-10-38)29(40)36-41/h15-19,22-23,37,41H,3-14H2,1-2H3,(H,36,40).

What are the key properties of 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide?

1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 673.77 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]oxycyclohexyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 171740273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).