(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H33BrN2O4 — CID 98393351

IUPAC(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC
InChIInChI=1S/C30H33BrN2O4/c1-4-6-7-16-36-28-14-10-21(17-29(28)34-3)30-33-26(24-18-22(31)11-15-27(24)37-30)19-25(32-33)20-8-12-23(13-9-20)35-5-2/h8-15,17-18,26,30H,4-7,16,19H2,1-3H3/t26-,30+/m1/s1
InChIKeyGXGIEIYUDGDGLW-VIZCGCQYSA-N
MW565.51 g/mol
LogP7.67
Rot. Bonds10

About (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98393351) has the molecular formula C30H33BrN2O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98393351
Molecular FormulaC30H33BrN2O4
Molecular Weight565.51 g/mol
Exact Mass564.16
IUPAC Name(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC
InChIInChI=1S/C30H33BrN2O4/c1-4-6-7-16-36-28-14-10-21(17-29(28)34-3)30-33-26(24-18-22(31)11-15-27(24)37-30)19-25(32-33)20-8-12-23(13-9-20)35-5-2/h8-15,17-18,26,30H,4-7,16,19H2,1-3H3/t26-,30+/m1/s1
InChIKeyGXGIEIYUDGDGLW-VIZCGCQYSA-N
XLogP7.67
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454224
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40922916
(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342841
9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 21210640
(5S,10bS)-5-(4-butoxy-3-methoxyphenyl)-2-(4-butoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723356
9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3401569
9-bromo-2-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23917609
9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3495909
(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98353090
7,9-dibromo-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3280036
(5R,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455802
(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124773389

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98393351) is (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC.
What is the InChIKey of (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is GXGIEIYUDGDGLW-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H33BrN2O4/c1-4-6-7-16-36-28-14-10-21(17-29(28)34-3)30-33-26(24-18-22(31)11-15-27(24)37-30)19-25(32-33)20-8-12-23(13-9-20)35-5-2/h8-15,17-18,26,30H,4-7,16,19H2,1-3H3/t26-,30+/m1/s1.
What are the key properties of (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 565.51 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98393351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).