N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide

C28H19FN4O2 — CID 134265341

IUPACN-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4ccccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C28H19FN4O2/c1-2-26(34)33-21-7-5-6-18(13-21)24-14-19(12-20-16-30-17-32-28(20)24)23-10-9-22(15-25(23)29)35-27-8-3-4-11-31-27/h2-17H,1H2,(H,33,34)
InChIKeyRDHHNNSMLWSPLA-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.41
Rot. Bonds6

About N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134265341) has the molecular formula C28H19FN4O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID134265341
Molecular FormulaC28H19FN4O2
Molecular Weight462.48 g/mol
Exact Mass462.15
IUPAC NameN-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4ccccn4)cc3F)cc3cncnc23)c1
InChIInChI=1S/C28H19FN4O2/c1-2-26(34)33-21-7-5-6-18(13-21)24-14-19(12-20-16-30-17-32-28(20)24)23-10-9-22(15-25(23)29)35-27-8-3-4-11-31-27/h2-17H,1H2,(H,33,34)
InChIKeyRDHHNNSMLWSPLA-UHFFFAOYSA-N
XLogP6.41
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide (CID 134265341) is N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4ccccn4)cc3F)cc3cncnc23)c1.
What is the InChIKey of N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is RDHHNNSMLWSPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O2/c1-2-26(34)33-21-7-5-6-18(13-21)24-14-19(12-20-16-30-17-32-28(20)24)23-10-9-22(15-25(23)29)35-27-8-3-4-11-31-27/h2-17H,1H2,(H,33,34).
What are the key properties of N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 462.48 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-fluoro-4-pyridin-2-yloxyphenyl)quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134265341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).