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

C23H20FN3O3 — CID 67970413

IUPAC6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccnc(F)c3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C23H20FN3O3/c24-21-10-14(5-7-25-21)9-15-11-18-22(17-4-2-1-3-16(15)17)26-13-27(23(18)29)19-6-8-30-12-20(19)28/h1-5,7,10-11,13,19-20,28H,6,8-9,12H2/t19-,20-/m0/s1
InChIKeyGORNJJNSEDUHOK-PMACEKPBSA-N
MW405.43 g/mol
LogP3.00
Rot. Bonds3

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

6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (PubChem CID 67970413) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
PubChem CID67970413
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(Cc3ccnc(F)c3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C23H20FN3O3/c24-21-10-14(5-7-25-21)9-15-11-18-22(17-4-2-1-3-16(15)17)26-13-27(23(18)29)19-6-8-30-12-20(19)28/h1-5,7,10-11,13,19-20,28H,6,8-9,12H2/t19-,20-/m0/s1
InChIKeyGORNJJNSEDUHOK-PMACEKPBSA-N
XLogP3.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (CID 67970413) is 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is O=c1c2cc(Cc3ccnc(F)c3)c3ccccc3c2ncn1[C@H]1CCOC[C@@H]1O.
What is the InChIKey of 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The InChIKey is GORNJJNSEDUHOK-PMACEKPBSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-21-10-14(5-7-25-21)9-15-11-18-22(17-4-2-1-3-16(15)17)26-13-27(23(18)29)19-6-8-30-12-20(19)28/h1-5,7,10-11,13,19-20,28H,6,8-9,12H2/t19-,20-/m0/s1.
What are the key properties of 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one has a molecular weight of 405.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-4-pyridinyl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 67970413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).