(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H18ClFN2O2 — CID 51405955

IUPAC(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C23H18ClFN2O2/c1-28-21-7-3-6-18-20-13-19(14-8-10-17(25)11-9-14)26-27(20)23(29-22(18)21)15-4-2-5-16(24)12-15/h2-12,20,23H,13H2,1H3/t20-,23+/m1/s1
InChIKeyANUNKTQPZZSPEX-OFNKIYASSA-N
MW408.86 g/mol
LogP5.73
Rot. Bonds3

About (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51405955) has the molecular formula C23H18ClFN2O2 and a molecular weight of 408.86 g/mol. Its IUPAC name is (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51405955
Molecular FormulaC23H18ClFN2O2
Molecular Weight408.86 g/mol
Exact Mass408.10
IUPAC Name(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C23H18ClFN2O2/c1-28-21-7-3-6-18-20-13-19(14-8-10-17(25)11-9-14)26-27(20)23(29-22(18)21)15-4-2-5-16(24)12-15/h2-12,20,23H,13H2,1H3/t20-,23+/m1/s1
InChIKeyANUNKTQPZZSPEX-OFNKIYASSA-N
XLogP5.73
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99735118
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-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167345
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838700
2-(4-chlorophenyl)-7-methoxy-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4091201
methyl 4-[(5S,10bS)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456670
(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40545385
2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3435238
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896
5-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 18874831
(5S,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957759

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 51405955) is (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccc(F)cc3)C[C@H]21.
What is the InChIKey of (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ANUNKTQPZZSPEX-OFNKIYASSA-N. The full InChI is InChI=1S/C23H18ClFN2O2/c1-28-21-7-3-6-18-20-13-19(14-8-10-17(25)11-9-14)26-27(20)23(29-22(18)21)15-4-2-5-16(24)12-15/h2-12,20,23H,13H2,1H3/t20-,23+/m1/s1.
What are the key properties of (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 408.86 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51405955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).