(5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H16F4N2O — CID 8007704

IUPAC(5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H16F4N2O/c24-15-11-9-14(10-12-15)19-13-20-17-6-2-4-8-21(17)30-22(29(20)28-19)16-5-1-3-7-18(16)23(25,26)27/h1-12,20,22H,13H2/t20-,22-/m0/s1
InChIKeyQOOALVDQAXWPFZ-UNMCSNQZSA-N
MW412.39 g/mol
LogP6.09
Rot. Bonds2

About (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 8007704) has the molecular formula C23H16F4N2O and a molecular weight of 412.39 g/mol. Its IUPAC name is (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID8007704
Molecular FormulaC23H16F4N2O
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name(5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H16F4N2O/c24-15-11-9-14(10-12-15)19-13-20-17-6-2-4-8-21(17)30-22(29(20)28-19)16-5-1-3-7-18(16)23(25,26)27/h1-12,20,22H,13H2/t20-,22-/m0/s1
InChIKeyQOOALVDQAXWPFZ-UNMCSNQZSA-N
XLogP6.09
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5102440
5-(2-chloro-5-fluorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 75539242
(5R,10bR)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11891572
(5R,10bS)-2-(4-fluorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7420271
(5R,10bS)-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182329
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7232542
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
(5R,10bR)-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453314
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5109907
(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124817503
5-[2-(difluoromethoxy)phenyl]-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 45032211

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 8007704) is (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QOOALVDQAXWPFZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H16F4N2O/c24-15-11-9-14(10-12-15)19-13-20-17-6-2-4-8-21(17)30-22(29(20)28-19)16-5-1-3-7-18(16)23(25,26)27/h1-12,20,22H,13H2/t20-,22-/m0/s1.
What are the key properties of (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 412.39 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 8007704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).