methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

C18H15FN2O5 — CID 51937874

IUPACmethyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@@H](O)c3ccccc3F)c(=O)[nH]c2c1
InChIInChI=1S/C18H15FN2O5/c1-26-17(24)10-6-7-12-14(8-10)20-18(25)21(16(12)23)9-15(22)11-4-2-3-5-13(11)19/h2-8,15,22H,9H2,1H3,(H,20,25)/t15-/m1/s1
InChIKeyZZXXTWNVTDPKRT-OAHLLOKOSA-N
MW358.33 g/mol
LogP1.35
Rot. Bonds4

About methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 51937874) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID51937874
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Namemethyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(C[C@@H](O)c3ccccc3F)c(=O)[nH]c2c1
InChIInChI=1S/C18H15FN2O5/c1-26-17(24)10-6-7-12-14(8-10)20-18(25)21(16(12)23)9-15(22)11-4-2-3-5-13(11)19/h2-8,15,22H,9H2,1H3,(H,20,25)/t15-/m1/s1
InChIKeyZZXXTWNVTDPKRT-OAHLLOKOSA-N
XLogP1.35
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 166180675
methyl 3-[3-(N-methylanilino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 25335953
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974
methyl 2,4-dioxo-3-[6-oxo-6-(3-propan-2-yloxypropylamino)hexyl]-1H-quinazoline-7-carboxylate
CID 22588150
methyl 4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 110887723
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982
3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
CID 55810946
methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 5204042
methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585797
ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate
CID 53243737

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 51937874) is methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(C[C@@H](O)c3ccccc3F)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is ZZXXTWNVTDPKRT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-26-17(24)10-6-7-12-14(8-10)20-18(25)21(16(12)23)9-15(22)11-4-2-3-5-13(11)19/h2-8,15,22H,9H2,1H3,(H,20,25)/t15-/m1/s1.
What are the key properties of methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 358.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 51937874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).