6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one

C16H14BrN3O3 — CID 71042408

IUPAC6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
SMILESO=c1c2cc(Br)c3cccnc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C16H14BrN3O3/c17-11-6-10-15(14-9(11)2-1-4-18-14)19-8-20(16(10)22)12-3-5-23-7-13(12)21/h1-2,4,6,8,12-13,21H,3,5,7H2/t12-,13-/m0/s1
InChIKeyWAHAZQIMLOCVHJ-STQMWFEESA-N
MW376.21 g/mol
LogP2.03
Rot. Bonds1

About 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one

6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one (PubChem CID 71042408) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
PubChem CID71042408
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
SMILESO=c1c2cc(Br)c3cccnc3c2ncn1[C@H]1CCOC[C@@H]1O
InChIInChI=1S/C16H14BrN3O3/c17-11-6-10-15(14-9(11)2-1-4-18-14)19-8-20(16(10)22)12-3-5-23-7-13(12)21/h1-2,4,6,8,12-13,21H,3,5,7H2/t12-,13-/m0/s1
InChIKeyWAHAZQIMLOCVHJ-STQMWFEESA-N
XLogP2.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.03
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-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one (CID 71042408) is 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one is O=c1c2cc(Br)c3cccnc3c2ncn1[C@H]1CCOC[C@@H]1O.
What is the InChIKey of 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one?
The InChIKey is WAHAZQIMLOCVHJ-STQMWFEESA-N. The full InChI is InChI=1S/C16H14BrN3O3/c17-11-6-10-15(14-9(11)2-1-4-18-14)19-8-20(16(10)22)12-3-5-23-7-13(12)21/h1-2,4,6,8,12-13,21H,3,5,7H2/t12-,13-/m0/s1.
What are the key properties of 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one?
6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one has a molecular weight of 376.21 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 71042408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).