[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate

C22H17FN2O4 — CID 7775102

IUPAC[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate
SMILESCOc1cc([C@@H]2NC(=O)c3ccccc3N2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C22H17FN2O4/c1-28-19-12-13(20-24-17-9-5-3-7-15(17)21(26)25-20)10-11-18(19)29-22(27)14-6-2-4-8-16(14)23/h2-12,20,24H,1H3,(H,25,26)/t20-/m0/s1
InChIKeyZHKZZEDMLIXQIZ-FQEVSTJZSA-N
MW392.39 g/mol
LogP3.91
Rot. Bonds4

About [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate

[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate (PubChem CID 7775102) has the molecular formula C22H17FN2O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate
PubChem CID7775102
Molecular FormulaC22H17FN2O4
Molecular Weight392.39 g/mol
Exact Mass392.12
IUPAC Name[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate
SMILESCOc1cc([C@@H]2NC(=O)c3ccccc3N2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C22H17FN2O4/c1-28-19-12-13(20-24-17-9-5-3-7-15(17)21(26)25-20)10-11-18(19)29-22(27)14-6-2-4-8-16(14)23/h2-12,20,24H,1H3,(H,25,26)/t20-/m0/s1
InChIKeyZHKZZEDMLIXQIZ-FQEVSTJZSA-N
XLogP3.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate (CID 7775102) is [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate is COc1cc([C@@H]2NC(=O)c3ccccc3N2)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate?
The InChIKey is ZHKZZEDMLIXQIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17FN2O4/c1-28-19-12-13(20-24-17-9-5-3-7-15(17)21(26)25-20)10-11-18(19)29-22(27)14-6-2-4-8-16(14)23/h2-12,20,24H,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate?
[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate has a molecular weight of 392.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 7775102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).