6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one

C23H24BrN3O2 — CID 167417828

IUPAC6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(N3CCc4ncccc4C3=O)C2(C)C)cc1Br
InChIInChI=1S/C23H24BrN3O2/c1-22(2)20(27-12-10-17-15(19(27)28)7-6-11-26-17)23(3,4)21(22)29-14-8-9-18(25-5)16(24)13-14/h6-9,11,13,20-21H,10,12H2,1-4H3
InChIKeyBBPOSGQNONQUMB-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.28
Rot. Bonds3

About 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one

6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 167417828) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID167417828
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(N3CCc4ncccc4C3=O)C2(C)C)cc1Br
InChIInChI=1S/C23H24BrN3O2/c1-22(2)20(27-12-10-17-15(19(27)28)7-6-11-26-17)23(3,4)21(22)29-14-8-9-18(25-5)16(24)13-14/h6-9,11,13,20-21H,10,12H2,1-4H3
InChIKeyBBPOSGQNONQUMB-UHFFFAOYSA-N
XLogP5.28
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one (CID 167417828) is 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3CCc4ncccc4C3=O)C2(C)C)cc1Br.
What is the InChIKey of 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is BBPOSGQNONQUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-22(2)20(27-12-10-17-15(19(27)28)7-6-11-26-17)23(3,4)21(22)29-14-8-9-18(25-5)16(24)13-14/h6-9,11,13,20-21H,10,12H2,1-4H3.
What are the key properties of 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one?
6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 454.37 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 167417828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).