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

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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).