1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one

C26H22ClFN4O2 — CID 90094511

IUPAC1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C26H22ClFN4O2/c27-21-15-18(6-8-22(21)28)25-19(4-1-10-29-25)17-7-9-23-20(14-17)26(31-16-30-23)34-13-3-12-32-11-2-5-24(32)33/h1,4,6-10,14-16H,2-3,5,11-13H2
InChIKeyIISJSKVLFKCEJP-UHFFFAOYSA-N
MW476.94 g/mol
LogP5.54
Rot. Bonds7

About 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one

1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one (PubChem CID 90094511) has the molecular formula C26H22ClFN4O2 and a molecular weight of 476.94 g/mol. Its IUPAC name is 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one
PubChem CID90094511
Molecular FormulaC26H22ClFN4O2
Molecular Weight476.94 g/mol
Exact Mass476.14
IUPAC Name1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C26H22ClFN4O2/c27-21-15-18(6-8-22(21)28)25-19(4-1-10-29-25)17-7-9-23-20(14-17)26(31-16-30-23)34-13-3-12-32-11-2-5-24(32)33/h1,4,6-10,14-16H,2-3,5,11-13H2
InChIKeyIISJSKVLFKCEJP-UHFFFAOYSA-N
XLogP5.54
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one (CID 90094511) is 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one is O=C1CCCN1CCCOc1ncnc2ccc(-c3cccnc3-c3ccc(F)c(Cl)c3)cc12.
What is the InChIKey of 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one?
The InChIKey is IISJSKVLFKCEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O2/c27-21-15-18(6-8-22(21)28)25-19(4-1-10-29-25)17-7-9-23-20(14-17)26(31-16-30-23)34-13-3-12-32-11-2-5-24(32)33/h1,4,6-10,14-16H,2-3,5,11-13H2.
What are the key properties of 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one?
1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one has a molecular weight of 476.94 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]quinazolin-4-yl]oxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 90094511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).