[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C22H21FN2O3 — CID 135797195

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H21FN2O3/c1-14(19-24-18-10-3-2-9-17(18)20(26)25-19)28-21(27)22(11-4-5-12-22)15-7-6-8-16(23)13-15/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyXKURFVIQRYMBOL-AWEZNQCLSA-N
MW380.42 g/mol
LogP4.18
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 135797195) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID135797195
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H21FN2O3/c1-14(19-24-18-10-3-2-9-17(18)20(26)25-19)28-21(27)22(11-4-5-12-22)15-7-6-8-16(23)13-15/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyXKURFVIQRYMBOL-AWEZNQCLSA-N
XLogP4.18
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 135797195) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is C[C@H](OC(=O)C1(c2cccc(F)c2)CCCC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is XKURFVIQRYMBOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-14(19-24-18-10-3-2-9-17(18)20(26)25-19)28-21(27)22(11-4-5-12-22)15-7-6-8-16(23)13-15/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 135797195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).