1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one

C23H22F4N6O3 — CID 154771521

IUPAC1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one
SMILESCOc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)c4ccnc(F)c4)CC3)c2c1
InChIInChI=1S/C23H22F4N6O3/c1-36-15-2-3-17-16(13-15)20(31-22(30-17)23(25,26)27)32-9-7-29-19(34)5-8-33(11-10-32)21(35)14-4-6-28-18(24)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H,29,34)
InChIKeyQEWIAEIACJPAFQ-UHFFFAOYSA-N
MW506.46 g/mol
LogP2.66
Rot. Bonds3

About 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one

1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one (PubChem CID 154771521) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one.

Molecular Properties

Compound Name1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one
PubChem CID154771521
Molecular FormulaC23H22F4N6O3
Molecular Weight506.46 g/mol
Exact Mass506.17
IUPAC Name1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one
SMILESCOc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)c4ccnc(F)c4)CC3)c2c1
InChIInChI=1S/C23H22F4N6O3/c1-36-15-2-3-17-16(13-15)20(31-22(30-17)23(25,26)27)32-9-7-29-19(34)5-8-33(11-10-32)21(35)14-4-6-28-18(24)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H,29,34)
InChIKeyQEWIAEIACJPAFQ-UHFFFAOYSA-N
XLogP2.66
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one?
The IUPAC name of 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one (CID 154771521) is 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one.
What is the SMILES notation for 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one?
The canonical SMILES for 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one is COc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)c4ccnc(F)c4)CC3)c2c1.
What is the InChIKey of 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one?
The InChIKey is QEWIAEIACJPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O3/c1-36-15-2-3-17-16(13-15)20(31-22(30-17)23(25,26)27)32-9-7-29-19(34)5-8-33(11-10-32)21(35)14-4-6-28-18(24)12-14/h2-4,6,12-13H,5,7-11H2,1H3,(H,29,34).
What are the key properties of 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one?
1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one has a molecular weight of 506.46 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoropyridine-4-carbonyl)-4-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]-1,4,7-triazecan-8-one is sourced from PubChem (CID 154771521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).