9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C26H20BrN3O — CID 5052883

IUPAC9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccncc2)Oc2ccc(Br)cc2C2CC(c3ccc4ccccc4c3)=NN21
InChIInChI=1S/C26H20BrN3O/c1-26(20-10-12-28-13-11-20)30-24(22-15-21(27)8-9-25(22)31-26)16-23(29-30)19-7-6-17-4-2-3-5-18(17)14-19/h2-15,24H,16H2,1H3
InChIKeyDZKBQHXPOBVWSY-UHFFFAOYSA-N
MW470.37 g/mol
LogP6.41
Rot. Bonds2

About 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5052883) has the molecular formula C26H20BrN3O and a molecular weight of 470.37 g/mol. Its IUPAC name is 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID5052883
Molecular FormulaC26H20BrN3O
Molecular Weight470.37 g/mol
Exact Mass469.08
IUPAC Name9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccncc2)Oc2ccc(Br)cc2C2CC(c3ccc4ccccc4c3)=NN21
InChIInChI=1S/C26H20BrN3O/c1-26(20-10-12-28-13-11-20)30-24(22-15-21(27)8-9-25(22)31-26)16-23(29-30)19-7-6-17-4-2-3-5-18(17)14-19/h2-15,24H,16H2,1H3
InChIKeyDZKBQHXPOBVWSY-UHFFFAOYSA-N
XLogP6.41
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 5052883) is 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(c2ccncc2)Oc2ccc(Br)cc2C2CC(c3ccc4ccccc4c3)=NN21.
What is the InChIKey of 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is DZKBQHXPOBVWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O/c1-26(20-10-12-28-13-11-20)30-24(22-15-21(27)8-9-25(22)31-26)16-23(29-30)19-7-6-17-4-2-3-5-18(17)14-19/h2-15,24H,16H2,1H3.
What are the key properties of 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 470.37 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5052883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).