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

C22H19BrN2O3 — CID 41410475

IUPAC(5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@@H](c4ccco4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C22H19BrN2O3/c1-2-26-16-8-5-14(6-9-16)18-13-19-17-12-15(23)7-10-20(17)28-22(25(19)24-18)21-4-3-11-27-21/h3-12,19,22H,2,13H2,1H3/t19-,22+/m0/s1
InChIKeyLNTNLAJINDHWHT-SIKLNZKXSA-N
MW439.31 g/mol
LogP5.68
Rot. Bonds4

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

(5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41410475) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID41410475
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name(5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=NN3[C@@H](c4ccco4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C22H19BrN2O3/c1-2-26-16-8-5-14(6-9-16)18-13-19-17-12-15(23)7-10-20(17)28-22(25(19)24-18)21-4-3-11-27-21/h3-12,19,22H,2,13H2,1H3/t19-,22+/m0/s1
InChIKeyLNTNLAJINDHWHT-SIKLNZKXSA-N
XLogP5.68
TPSA47.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,10bS)-9-bromo-5-(furan-2-yl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40925229
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776
(5R,10bS)-7-ethoxy-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41410721
[4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
CID 124769347
2-[(5R,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
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2-[(5S,10bS)-9-bromo-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136698614
5-(furan-2-yl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23793966
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41410475) is (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc(C2=NN3[C@@H](c4ccco4)Oc4ccc(Br)cc4[C@@H]3C2)cc1.
What is the InChIKey of (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is LNTNLAJINDHWHT-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-2-26-16-8-5-14(6-9-16)18-13-19-17-12-15(23)7-10-20(17)28-22(25(19)24-18)21-4-3-11-27-21/h3-12,19,22H,2,13H2,1H3/t19-,22+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 439.31 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41410475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).