5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C24H23ClFN3O4 — CID 137416239

IUPAC5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCCOc4ccc(F)cc4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C24H23ClFN3O4/c25-17-12-14-13-18(22(30)27-10-11-32-16-6-4-15(26)5-7-16)33-21(14)19-20(17)28-23(31)29-24(19)8-2-1-3-9-24/h4-7,12-13H,1-3,8-11H2,(H,27,30)(H2,28,29,31)
InChIKeyRPJHZXWYDSAUFO-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.33
Rot. Bonds5

About 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416239) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416239
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCCOc4ccc(F)cc4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C24H23ClFN3O4/c25-17-12-14-13-18(22(30)27-10-11-32-16-6-4-15(26)5-7-16)33-21(14)19-20(17)28-23(31)29-24(19)8-2-1-3-9-24/h4-7,12-13H,1-3,8-11H2,(H,27,30)(H2,28,29,31)
InChIKeyRPJHZXWYDSAUFO-UHFFFAOYSA-N
XLogP5.33
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416239) is 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCCOc4ccc(F)cc4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is RPJHZXWYDSAUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c25-17-12-14-13-18(22(30)27-10-11-32-16-6-4-15(26)5-7-16)33-21(14)19-20(17)28-23(31)29-24(19)8-2-1-3-9-24/h4-7,12-13H,1-3,8-11H2,(H,27,30)(H2,28,29,31).
What are the key properties of 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).