N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide

C28H18ClFN4O2 — CID 134264653

IUPACN-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4ncccc4Cl)cc3F)cc3cncnc23)c1
InChIInChI=1S/C28H18ClFN4O2/c1-2-26(35)34-20-6-3-5-17(12-20)23-13-18(11-19-15-31-16-33-27(19)23)22-9-8-21(14-25(22)30)36-28-24(29)7-4-10-32-28/h2-16H,1H2,(H,34,35)
InChIKeyFPKILVKKFMUZRD-UHFFFAOYSA-N
MW496.93 g/mol
LogP7.07
Rot. Bonds6

About N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 134264653) has the molecular formula C28H18ClFN4O2 and a molecular weight of 496.93 g/mol. Its IUPAC name is N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID134264653
Molecular FormulaC28H18ClFN4O2
Molecular Weight496.93 g/mol
Exact Mass496.11
IUPAC NameN-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4ncccc4Cl)cc3F)cc3cncnc23)c1
InChIInChI=1S/C28H18ClFN4O2/c1-2-26(35)34-20-6-3-5-17(12-20)23-13-18(11-19-15-31-16-33-27(19)23)22-9-8-21(14-25(22)30)36-28-24(29)7-4-10-32-28/h2-16H,1H2,(H,34,35)
InChIKeyFPKILVKKFMUZRD-UHFFFAOYSA-N
XLogP7.07
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.93
LogP ≤ 57.07
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-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide (CID 134264653) is N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(Oc4ncccc4Cl)cc3F)cc3cncnc23)c1.
What is the InChIKey of N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is FPKILVKKFMUZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClFN4O2/c1-2-26(35)34-20-6-3-5-17(12-20)23-13-18(11-19-15-31-16-33-27(19)23)22-9-8-21(14-25(22)30)36-28-24(29)7-4-10-32-28/h2-16H,1H2,(H,34,35).
What are the key properties of N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 496.93 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[(3-chloro-2-pyridinyl)oxy]-2-fluorophenyl]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134264653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).