3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one

C20H15IN2O — CID 130441308

IUPAC3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one
SMILESCc1ccc(Cc2cc3c(=O)c(I)c[nH]c3c3ccccc23)cn1
InChIInChI=1S/C20H15IN2O/c1-12-6-7-13(10-22-12)8-14-9-17-19(23-11-18(21)20(17)24)16-5-3-2-4-15(14)16/h2-7,9-11H,8H2,1H3,(H,23,24)
InChIKeyVNEMEBYOTLQDBK-UHFFFAOYSA-N
MW426.26 g/mol
LogP4.58
Rot. Bonds2

About 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one

3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one (PubChem CID 130441308) has the molecular formula C20H15IN2O and a molecular weight of 426.26 g/mol. Its IUPAC name is 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one.

Molecular Properties

Compound Name3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one
PubChem CID130441308
Molecular FormulaC20H15IN2O
Molecular Weight426.26 g/mol
Exact Mass426.02
IUPAC Name3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one
SMILESCc1ccc(Cc2cc3c(=O)c(I)c[nH]c3c3ccccc23)cn1
InChIInChI=1S/C20H15IN2O/c1-12-6-7-13(10-22-12)8-14-9-17-19(23-11-18(21)20(17)24)16-5-3-2-4-15(14)16/h2-7,9-11H,8H2,1H3,(H,23,24)
InChIKeyVNEMEBYOTLQDBK-UHFFFAOYSA-N
XLogP4.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one?
The IUPAC name of 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one (CID 130441308) is 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one.
What is the SMILES notation for 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one?
The canonical SMILES for 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one is Cc1ccc(Cc2cc3c(=O)c(I)c[nH]c3c3ccccc23)cn1.
What is the InChIKey of 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one?
The InChIKey is VNEMEBYOTLQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15IN2O/c1-12-6-7-13(10-22-12)8-14-9-17-19(23-11-18(21)20(17)24)16-5-3-2-4-15(14)16/h2-7,9-11H,8H2,1H3,(H,23,24).
What are the key properties of 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one?
3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one has a molecular weight of 426.26 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[h]quinolin-4-one is sourced from PubChem (CID 130441308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).