9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one

C20H21BrN2O2 — CID 144896995

IUPAC9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
SMILESCc1nccc2c1c(=O)n(C)c1cc(OCCCC3CC3)c(Br)cc21
InChIInChI=1S/C20H21BrN2O2/c1-12-19-14(7-8-22-12)15-10-16(21)18(11-17(15)23(2)20(19)24)25-9-3-4-13-5-6-13/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyDUFZSBKDAGNGDY-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.73
Rot. Bonds5

About 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one

9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one (PubChem CID 144896995) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Name9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
PubChem CID144896995
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
SMILESCc1nccc2c1c(=O)n(C)c1cc(OCCCC3CC3)c(Br)cc21
InChIInChI=1S/C20H21BrN2O2/c1-12-19-14(7-8-22-12)15-10-16(21)18(11-17(15)23(2)20(19)24)25-9-3-4-13-5-6-13/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyDUFZSBKDAGNGDY-UHFFFAOYSA-N
XLogP4.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The IUPAC name of 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one (CID 144896995) is 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one is Cc1nccc2c1c(=O)n(C)c1cc(OCCCC3CC3)c(Br)cc21.
What is the InChIKey of 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The InChIKey is DUFZSBKDAGNGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-12-19-14(7-8-22-12)15-10-16(21)18(11-17(15)23(2)20(19)24)25-9-3-4-13-5-6-13/h7-8,10-11,13H,3-6,9H2,1-2H3.
What are the key properties of 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one has a molecular weight of 401.30 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-(3-cyclopropylpropoxy)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 144896995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).