(5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H21BrN2O — CID 11888885

IUPAC(5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1
InChIInChI=1S/C20H21BrN2O/c1-12(2)20-23-18(16-10-15(21)8-9-19(16)24-20)11-17(22-23)14-6-4-13(3)5-7-14/h4-10,12,18,20H,11H2,1-3H3/t18-,20-/m1/s1
InChIKeySMOXFKCJTZLQCB-UYAOXDASSA-N
MW385.31 g/mol
LogP5.28
Rot. Bonds2

About (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11888885) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID11888885
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name(5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1
InChIInChI=1S/C20H21BrN2O/c1-12(2)20-23-18(16-10-15(21)8-9-19(16)24-20)11-17(22-23)14-6-4-13(3)5-7-14/h4-10,12,18,20H,11H2,1-3H3/t18-,20-/m1/s1
InChIKeySMOXFKCJTZLQCB-UYAOXDASSA-N
XLogP5.28
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387135
2-(4-bromophenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4156556
(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
(5R,10bS)-9-bromo-2-(4-methylphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387250
9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 44726338
(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-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914895
(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914894
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
9-bromo-5-(3-chlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121839
(5S,10bR)-9-bromo-2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42496974

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11888885) is (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1.
What is the InChIKey of (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is SMOXFKCJTZLQCB-UYAOXDASSA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-12(2)20-23-18(16-10-15(21)8-9-19(16)24-20)11-17(22-23)14-6-4-13(3)5-7-14/h4-10,12,18,20H,11H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 385.31 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11888885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).