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

C23H16BrF3N2O2 — CID 92837326

IUPAC(5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFC(F)(F)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1
InChIInChI=1S/C23H16BrF3N2O2/c24-16-8-11-21-18(12-16)20-13-19(14-4-2-1-3-5-14)28-29(20)22(30-21)15-6-9-17(10-7-15)31-23(25,26)27/h1-12,20,22H,13H2/t20-,22+/m0/s1
InChIKeyPNXSJGAKSGNJAD-RBBKRZOGSA-N
MW489.29 g/mol
LogP6.59
Rot. Bonds3

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

(5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837326) has the molecular formula C23H16BrF3N2O2 and a molecular weight of 489.29 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837326
Molecular FormulaC23H16BrF3N2O2
Molecular Weight489.29 g/mol
Exact Mass488.03
IUPAC Name(5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFC(F)(F)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1
InChIInChI=1S/C23H16BrF3N2O2/c24-16-8-11-21-18(12-16)20-13-19(14-4-2-1-3-5-14)28-29(20)22(30-21)15-6-9-17(10-7-15)31-23(25,26)27/h1-12,20,22H,13H2/t20-,22+/m0/s1
InChIKeyPNXSJGAKSGNJAD-RBBKRZOGSA-N
XLogP6.59
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.29
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bR)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837328
4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
CID 92836259
(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643463
(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40916475
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
(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-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3252799
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839072
(5S,10bS)-9-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7389914
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837326) is (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is FC(F)(F)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1.
What is the InChIKey of (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is PNXSJGAKSGNJAD-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H16BrF3N2O2/c24-16-8-11-21-18(12-16)20-13-19(14-4-2-1-3-5-14)28-29(20)22(30-21)15-6-9-17(10-7-15)31-23(25,26)27/h1-12,20,22H,13H2/t20-,22+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 489.29 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).