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

C26H20BrN3O — CID 92643983

IUPAC(5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESC[C@]1(c2ccncc2)Oc2ccc(Br)cc2[C@@H]2CC(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/t24-,26+/m0/s1
InChIKeyDZKBQHXPOBVWSY-AZGAKELHSA-N
MW470.37 g/mol
LogP6.41
Rot. Bonds2

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

(5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92643983) has the molecular formula C26H20BrN3O and a molecular weight of 470.37 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92643983
Molecular FormulaC26H20BrN3O
Molecular Weight470.37 g/mol
Exact Mass469.08
IUPAC Name(5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESC[C@]1(c2ccncc2)Oc2ccc(Br)cc2[C@@H]2CC(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/t24-,26+/m0/s1
InChIKeyDZKBQHXPOBVWSY-AZGAKELHSA-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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Related Compounds

9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3131188
(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92836822
9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 3450055
5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 75539230
(5S,10bR)-5-methyl-2,5-diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 98769083
5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3121942
4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 5029322
1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4018364
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98127801
1-[(10bS)-9-bromo-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41079817
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177478

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-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 (5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 92643983) is (5R,10bS)-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 (5R,10bS)-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 (5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is C[C@]1(c2ccncc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21.
What is the InChIKey of (5R,10bS)-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-AZGAKELHSA-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/t24-,26+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-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 (5R,10bS)-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 92643983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).