(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H27BrN2O — CID 40914894

IUPAC(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@@H](c4ccc(C(C)(C)C)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C27H27BrN2O/c1-17-5-7-18(8-6-17)23-16-24-22-15-21(28)13-14-25(22)31-26(30(24)29-23)19-9-11-20(12-10-19)27(2,3)4/h5-15,24,26H,16H2,1-4H3/t24-,26+/m0/s1
InChIKeyZWULDDKRWAEOCZ-AZGAKELHSA-N
MW475.43 g/mol
LogP7.30
Rot. Bonds2

About (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40914894) has the molecular formula C27H27BrN2O and a molecular weight of 475.43 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40914894
Molecular FormulaC27H27BrN2O
Molecular Weight475.43 g/mol
Exact Mass474.13
IUPAC Name(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@@H](c4ccc(C(C)(C)C)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C27H27BrN2O/c1-17-5-7-18(8-6-17)23-16-24-22-15-21(28)13-14-25(22)31-26(30(24)29-23)19-9-11-20(12-10-19)27(2,3)4/h5-15,24,26H,16H2,1-4H3/t24-,26+/m0/s1
InChIKeyZWULDDKRWAEOCZ-AZGAKELHSA-N
XLogP7.30
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bR)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914895
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011015
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839072
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
(5S,10bS)-2-(4-bromophenyl)-5-(4-tert-butylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453841
5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3765446
(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93232818
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837272
(5S,10bS)-9-bromo-2-(4-bromophenyl)-5-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42524120

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40914894) is (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@@H](c4ccc(C(C)(C)C)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1.
What is the InChIKey of (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZWULDDKRWAEOCZ-AZGAKELHSA-N. The full InChI is InChI=1S/C27H27BrN2O/c1-17-5-7-18(8-6-17)23-16-24-22-15-21(28)13-14-25(22)31-26(30(24)29-23)19-9-11-20(12-10-19)27(2,3)4/h5-15,24,26H,16H2,1-4H3/t24-,26+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 475.43 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40914894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).