methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate

C28H31F2N3O4 — CID 25134041

IUPACmethyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate
SMILESCOC(=O)c1ccc(C[C@@H](N)C2CCC(NC/C=C/c3cc(F)ccc3F)CO2)c2nc(OC)ccc12
InChIInChI=1S/C28H31F2N3O4/c1-35-26-12-9-21-22(28(34)36-2)8-5-18(27(21)33-26)15-24(31)25-11-7-20(16-37-25)32-13-3-4-17-14-19(29)6-10-23(17)30/h3-6,8-10,12,14,20,24-25,32H,7,11,13,15-16,31H2,1-2H3/b4-3+/t20?,24-,25?/m1/s1
InChIKeyQVRQKZJQEXQUHP-UHKJCPMCSA-N
MW511.57 g/mol
LogP4.03
Rot. Bonds9

About methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate

methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate (PubChem CID 25134041) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate
PubChem CID25134041
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Namemethyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate
SMILESCOC(=O)c1ccc(C[C@@H](N)C2CCC(NC/C=C/c3cc(F)ccc3F)CO2)c2nc(OC)ccc12
InChIInChI=1S/C28H31F2N3O4/c1-35-26-12-9-21-22(28(34)36-2)8-5-18(27(21)33-26)15-24(31)25-11-7-20(16-37-25)32-13-3-4-17-14-19(29)6-10-23(17)30/h3-6,8-10,12,14,20,24-25,32H,7,11,13,15-16,31H2,1-2H3/b4-3+/t20?,24-,25?/m1/s1
InChIKeyQVRQKZJQEXQUHP-UHKJCPMCSA-N
XLogP4.03
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate?
The IUPAC name of methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate (CID 25134041) is methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate.
What is the SMILES notation for methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate?
The canonical SMILES for methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate is COC(=O)c1ccc(C[C@@H](N)C2CCC(NC/C=C/c3cc(F)ccc3F)CO2)c2nc(OC)ccc12.
What is the InChIKey of methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate?
The InChIKey is QVRQKZJQEXQUHP-UHKJCPMCSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-35-26-12-9-21-22(28(34)36-2)8-5-18(27(21)33-26)15-24(31)25-11-7-20(16-37-25)32-13-3-4-17-14-19(29)6-10-23(17)30/h3-6,8-10,12,14,20,24-25,32H,7,11,13,15-16,31H2,1-2H3/b4-3+/t20?,24-,25?/m1/s1.
What are the key properties of methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate?
methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate has a molecular weight of 511.57 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2R)-2-amino-2-[5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]ethyl]-2-methoxyquinoline-5-carboxylate is sourced from PubChem (CID 25134041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).