7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one

C22H19ClFN3O3 — CID 155329402

IUPAC7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one
SMILESC=CC(=O)N1CCC(c2nc3cc(Cl)c(-c4c(F)cccc4OC)cc3c(=O)[nH]2)C1
InChIInChI=1S/C22H19ClFN3O3/c1-3-19(28)27-8-7-12(11-27)21-25-17-10-15(23)13(9-14(17)22(29)26-21)20-16(24)5-4-6-18(20)30-2/h3-6,9-10,12H,1,7-8,11H2,2H3,(H,25,26,29)
InChIKeyXFYVBWYLNNPVBN-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.89
Rot. Bonds4

About 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one

7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one (PubChem CID 155329402) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one
PubChem CID155329402
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one
SMILESC=CC(=O)N1CCC(c2nc3cc(Cl)c(-c4c(F)cccc4OC)cc3c(=O)[nH]2)C1
InChIInChI=1S/C22H19ClFN3O3/c1-3-19(28)27-8-7-12(11-27)21-25-17-10-15(23)13(9-14(17)22(29)26-21)20-16(24)5-4-6-18(20)30-2/h3-6,9-10,12H,1,7-8,11H2,2H3,(H,25,26,29)
InChIKeyXFYVBWYLNNPVBN-UHFFFAOYSA-N
XLogP3.89
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one (CID 155329402) is 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one is C=CC(=O)N1CCC(c2nc3cc(Cl)c(-c4c(F)cccc4OC)cc3c(=O)[nH]2)C1.
What is the InChIKey of 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one?
The InChIKey is XFYVBWYLNNPVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-3-19(28)27-8-7-12(11-27)21-25-17-10-15(23)13(9-14(17)22(29)26-21)20-16(24)5-4-6-18(20)30-2/h3-6,9-10,12H,1,7-8,11H2,2H3,(H,25,26,29).
What are the key properties of 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one?
7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one has a molecular weight of 427.86 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2-fluoro-6-methoxyphenyl)-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 155329402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).