methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate

C23H21BrFN3O4 — CID 168890850

IUPACmethyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate
SMILES[H]/N=c1\n(C)ccn1Cc1cc(Br)c2c(c1)C(=O)[C@@H](Cc1ccc(F)c(C(=O)OC)c1)CO2
InChIInChI=1S/C23H21BrFN3O4/c1-27-5-6-28(23(27)26)11-14-9-17-20(29)15(12-32-21(17)18(24)10-14)7-13-3-4-19(25)16(8-13)22(30)31-2/h3-6,8-10,15,26H,7,11-12H2,1-2H3/b26-23+/t15-/m0/s1
InChIKeyQCYFAFCDNNXGBA-QTSZTEQCSA-N
MW502.34 g/mol
LogP3.48
Rot. Bonds5

About methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate

methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate (PubChem CID 168890850) has the molecular formula C23H21BrFN3O4 and a molecular weight of 502.34 g/mol. Its IUPAC name is methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate
PubChem CID168890850
Molecular FormulaC23H21BrFN3O4
Molecular Weight502.34 g/mol
Exact Mass501.07
IUPAC Namemethyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate
SMILES[H]/N=c1\n(C)ccn1Cc1cc(Br)c2c(c1)C(=O)[C@@H](Cc1ccc(F)c(C(=O)OC)c1)CO2
InChIInChI=1S/C23H21BrFN3O4/c1-27-5-6-28(23(27)26)11-14-9-17-20(29)15(12-32-21(17)18(24)10-14)7-13-3-4-19(25)16(8-13)22(30)31-2/h3-6,8-10,15,26H,7,11-12H2,1-2H3/b26-23+/t15-/m0/s1
InChIKeyQCYFAFCDNNXGBA-QTSZTEQCSA-N
XLogP3.48
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456199
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
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methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 5-bromo-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylate
CID 69345221
(3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 161161666
7-[(4-hydroxy-3-methoxyphenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-h]chromen-6-one
CID 44814526
methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 140940826
N-[(3,5-dimethoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(4-methyl-6-oxo-1H-pyridin-3-yl)benzamide
CID 146456123
methyl 2-fluoro-5-iodobenzoate
CID 24820379

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate (CID 168890850) is methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate is [H]/N=c1\n(C)ccn1Cc1cc(Br)c2c(c1)C(=O)[C@@H](Cc1ccc(F)c(C(=O)OC)c1)CO2.
What is the InChIKey of methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate?
The InChIKey is QCYFAFCDNNXGBA-QTSZTEQCSA-N. The full InChI is InChI=1S/C23H21BrFN3O4/c1-27-5-6-28(23(27)26)11-14-9-17-20(29)15(12-32-21(17)18(24)10-14)7-13-3-4-19(25)16(8-13)22(30)31-2/h3-6,8-10,15,26H,7,11-12H2,1-2H3/b26-23+/t15-/m0/s1.
What are the key properties of methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate?
methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate has a molecular weight of 502.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3S)-8-bromo-6-[(2-imino-3-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 168890850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).