(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18F2N2O2 — CID 7459043

IUPAC(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1c(F)cccc1F)N1N=C(c3ccccc3)C[C@@H]21
InChIInChI=1S/C23H18F2N2O2/c1-28-20-12-5-9-15-19-13-18(14-7-3-2-4-8-14)26-27(19)23(29-22(15)20)21-16(24)10-6-11-17(21)25/h2-12,19,23H,13H2,1H3/t19-,23-/m0/s1
InChIKeyIWQTVYBSYMQLJU-CVDCTZTESA-N
MW392.41 g/mol
LogP5.22
Rot. Bonds3

About (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7459043) has the molecular formula C23H18F2N2O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7459043
Molecular FormulaC23H18F2N2O2
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1c(F)cccc1F)N1N=C(c3ccccc3)C[C@@H]21
InChIInChI=1S/C23H18F2N2O2/c1-28-20-12-5-9-15-19-13-18(14-7-3-2-4-8-14)26-27(19)23(29-22(15)20)21-16(24)10-6-11-17(21)25/h2-12,19,23H,13H2,1H3/t19-,23-/m0/s1
InChIKeyIWQTVYBSYMQLJU-CVDCTZTESA-N
XLogP5.22
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bS)-7-methoxy-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167345
(5S,10bS)-7-methoxy-2-phenyl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7493635
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975
(5S,10bR)-7-methoxy-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51463528
2-(4-chlorophenyl)-7-methoxy-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4091201
(5R,10bS)-5-ethyl-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7722642
(5S,10bS)-5-cyclohexyl-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99946873
5-(3,4-difluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616962
(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99946872
(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51405955
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7459043) is (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc2c1O[C@@H](c1c(F)cccc1F)N1N=C(c3ccccc3)C[C@@H]21.
What is the InChIKey of (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is IWQTVYBSYMQLJU-CVDCTZTESA-N. The full InChI is InChI=1S/C23H18F2N2O2/c1-28-20-12-5-9-15-19-13-18(14-7-3-2-4-8-14)26-27(19)23(29-22(15)20)21-16(24)10-6-11-17(21)25/h2-12,19,23H,13H2,1H3/t19-,23-/m0/s1.
What are the key properties of (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 392.41 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(2,6-difluorophenyl)-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7459043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).