3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one

C24H23N3O4 — CID 51000942

IUPAC3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCOc1cc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)ccn1
InChIInChI=1S/C24H23N3O4/c1-30-22-11-15(6-8-25-22)10-16-12-19-23(18-5-3-2-4-17(16)18)26-14-27(24(19)29)20-7-9-31-13-21(20)28/h2-6,8,11-12,14,20-21,28H,7,9-10,13H2,1H3/t20-,21-/m0/s1
InChIKeyJZIBMEZKJLCOID-SFTDATJTSA-N
MW417.47 g/mol
LogP2.87
Rot. Bonds4

About 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one

3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 51000942) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one
PubChem CID51000942
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one
SMILESCOc1cc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)ccn1
InChIInChI=1S/C24H23N3O4/c1-30-22-11-15(6-8-25-22)10-16-12-19-23(18-5-3-2-4-17(16)18)26-14-27(24(19)29)20-7-9-31-13-21(20)28/h2-6,8,11-12,14,20-21,28H,7,9-10,13H2,1H3/t20-,21-/m0/s1
InChIKeyJZIBMEZKJLCOID-SFTDATJTSA-N
XLogP2.87
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 51000942) is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one is COc1cc(Cc2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)ccn1.
What is the InChIKey of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one?
The InChIKey is JZIBMEZKJLCOID-SFTDATJTSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-30-22-11-15(6-8-25-22)10-16-12-19-23(18-5-3-2-4-17(16)18)26-14-27(24(19)29)20-7-9-31-13-21(20)28/h2-6,8,11-12,14,20-21,28H,7,9-10,13H2,1H3/t20-,21-/m0/s1.
What are the key properties of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one?
3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 417.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(2-methoxy-4-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 51000942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).