2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate

C27H30FN3O5 — CID 142258842

About 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate

2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate (PubChem CID 142258842) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate.

Molecular Properties

• Compound Name: 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate
• PubChem CID: 142258842
• Molecular Formula: C27H30FN3O5
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate
• SMILES: COC=O.O=C(NO)C1CC1Cc1ccc(OCc2cc(N3CCCC3)nc3ccccc23)c(F)c1
• InChI: InChI=1S/C25H26FN3O3.C2H4O2/c26-21-12-16(11-17-13-20(17)25(30)28-31)7-8-23(21)32-15-18-14-24(29-9-3-4-10-29)27-22-6-2-1-5-19(18)22;1-4-2-3/h1-2,5-8,12,14,17,20,31H,3-4,9-11,13,15H2,(H,28,30);2H,1H3
• InChIKey: UGQOJTUNEJSZCZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate?

The IUPAC name of 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate (CID 142258842) is 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate.

What is the SMILES notation for 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate?

The canonical SMILES for 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate is COC=O.O=C(NO)C1CC1Cc1ccc(OCc2cc(N3CCCC3)nc3ccccc23)c(F)c1.

What is the InChIKey of 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate?

The InChIKey is UGQOJTUNEJSZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3.C2H4O2/c26-21-12-16(11-17-13-20(17)25(30)28-31)7-8-23(21)32-15-18-14-24(29-9-3-4-10-29)27-22-6-2-1-5-19(18)22;1-4-2-3/h1-2,5-8,12,14,17,20,31H,3-4,9-11,13,15H2,(H,28,30);2H,1H3.

What are the key properties of 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate?

2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate has a molecular weight of 495.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-4-[(2-pyrrolidin-1-ylquinolin-4-yl)methoxy]phenyl]methyl]-N-hydroxycyclopropane-1-carboxamide;methyl formate is sourced from PubChem (CID 142258842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).