(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H17ClN2O2 — CID 7499198

IUPAC(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)o1
InChIInChI=1S/C21H17ClN2O2/c1-13-7-9-20(25-13)17-12-18-16-11-15(22)8-10-19(16)26-21(24(18)23-17)14-5-3-2-4-6-14/h2-11,18,21H,12H2,1H3/t18-,21+/m1/s1
InChIKeySFCCSRVKUMNCNR-NQIIRXRSSA-N
MW364.83 g/mol
LogP5.48
Rot. Bonds2

About (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7499198) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7499198
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)o1
InChIInChI=1S/C21H17ClN2O2/c1-13-7-9-20(25-13)17-12-18-16-11-15(22)8-10-19(16)26-21(24(18)23-17)14-5-3-2-4-6-14/h2-11,18,21H,12H2,1H3/t18-,21+/m1/s1
InChIKeySFCCSRVKUMNCNR-NQIIRXRSSA-N
XLogP5.48
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11906945
(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7330360
9-chloro-5-(4-ethoxyphenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5209738
9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3708195
(5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11906622
2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3812377
9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3736271
5-(4-fluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5099721
(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7499567
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683
9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4307635
(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41137106

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7499198) is (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)o1.
What is the InChIKey of (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is SFCCSRVKUMNCNR-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-13-7-9-20(25-13)17-12-18-16-11-15(22)8-10-19(16)26-21(24(18)23-17)14-5-3-2-4-6-14/h2-11,18,21H,12H2,1H3/t18-,21+/m1/s1.
What are the key properties of (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 364.83 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7499198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).