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

C23H20ClN3O3 — CID 75598971

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

6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one (PubChem CID 75598971) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
• PubChem CID: 75598971
• Molecular Formula: C23H20ClN3O3
• Molecular Weight: 421.88 g/mol
• Exact Mass: 421.12
• IUPAC Name: 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one
• SMILES: O=c1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2ncn1C1CCOCC1O
• InChI: InChI=1S/C23H20ClN3O3/c24-21-6-5-14(11-25-21)9-15-10-18-22(17-4-2-1-3-16(15)17)26-13-27(23(18)29)19-7-8-30-12-20(19)28/h1-6,10-11,13,19-20,28H,7-9,12H2
• InChIKey: AFLSKGIIMLATCX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.88
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one?

The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one (CID 75598971) is 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one.

What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one?

The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one is O=c1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2ncn1C1CCOCC1O.

What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one?

The InChIKey is AFLSKGIIMLATCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c24-21-6-5-14(11-25-21)9-15-10-18-22(17-4-2-1-3-16(15)17)26-13-27(23(18)29)19-7-8-30-12-20(19)28/h1-6,10-11,13,19-20,28H,7-9,12H2.

What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one?

6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one has a molecular weight of 421.88 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-3-pyridinyl)methyl]-3-(3-hydroxyoxan-4-yl)benzo[h]quinazolin-4-one is sourced from PubChem (CID 75598971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).