6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one

C24H22FN3O3 — CID 75599103

IUPAC6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(CF)nc3)c3ccccc3c2ncn1C1CCOCC1O
InChIInChI=1S/C24H22FN3O3/c25-11-17-6-5-15(12-26-17)9-16-10-20-23(19-4-2-1-3-18(16)19)27-14-28(24(20)30)21-7-8-31-13-22(21)29/h1-6,10,12,14,21-22,29H,7-9,11,13H2
InChIKeyLQBLHYWWMORWJV-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.33
Rot. Bonds4

About 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one

6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one (PubChem CID 75599103) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
PubChem CID75599103
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccc(CF)nc3)c3ccccc3c2ncn1C1CCOCC1O
InChIInChI=1S/C24H22FN3O3/c25-11-17-6-5-15(12-26-17)9-16-10-20-23(19-4-2-1-3-18(16)19)27-14-28(24(20)30)21-7-8-31-13-22(21)29/h1-6,10,12,14,21-22,29H,7-9,11,13H2
InChIKeyLQBLHYWWMORWJV-UHFFFAOYSA-N
XLogP3.33
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one?
The IUPAC name of 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one (CID 75599103) is 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one is O=c1c2cc(Cc3ccc(CF)nc3)c3ccccc3c2ncn1C1CCOCC1O.
What is the InChIKey of 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one?
The InChIKey is LQBLHYWWMORWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c25-11-17-6-5-15(12-26-17)9-16-10-20-23(19-4-2-1-3-18(16)19)27-14-28(24(20)30)21-7-8-31-13-22(21)29/h1-6,10,12,14,21-22,29H,7-9,11,13H2.
What are the key properties of 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one?
6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one has a molecular weight of 419.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(fluoromethyl)-3-pyridinyl]methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one is sourced from PubChem (CID 75599103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).