cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C27H28FN3O6 — CID 59978398

About cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 59978398) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
• PubChem CID: 59978398
• Molecular Formula: C27H28FN3O6
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
• SMILES: COC(=O)[C@@]1(Cc2ccc(OCc3cc(N4CCOCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
• InChI: InChI=1S/C27H28FN3O6/c1-35-26(33)27(15-20(27)25(32)30-34)14-17-6-7-23(21(28)12-17)37-16-18-13-24(31-8-10-36-11-9-31)29-22-5-3-2-4-19(18)22/h2-7,12-13,20,34H,8-11,14-16H2,1H3,(H,30,32)/t20-,27+/m1/s1
• InChIKey: WFXVRKSTSZKVFW-HRFSGMKKSA-N
• XLogP: 3.02
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?

The IUPAC name of cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 59978398) is cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(OCc3cc(N4CCOCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO.

What is the InChIKey of cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?

The InChIKey is WFXVRKSTSZKVFW-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H28FN3O6/c1-35-26(33)27(15-20(27)25(32)30-34)14-17-6-7-23(21(28)12-17)37-16-18-13-24(31-8-10-36-11-9-31)29-22-5-3-2-4-19(18)22/h2-7,12-13,20,34H,8-11,14-16H2,1H3,(H,30,32)/t20-,27+/m1/s1.

What are the key properties of cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?

cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,2S)-1-[[3-fluoro-4-[(2-morpholin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 59978398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).