(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H29BrN2O3S — CID 98353090

IUPAC(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1OC
InChIInChI=1S/C27H29BrN2O3S/c1-3-4-5-6-13-32-24-11-9-18(15-25(24)31-2)27-30-22(17-21(29-30)26-8-7-14-34-26)20-16-19(28)10-12-23(20)33-27/h7-12,14-16,22,27H,3-6,13,17H2,1-2H3/t22-,27+/m1/s1
InChIKeyVXWAGTISQWMOIX-AMGIVPHBSA-N
MW541.51 g/mol
LogP7.72
Rot. Bonds9

About (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98353090) has the molecular formula C27H29BrN2O3S and a molecular weight of 541.51 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98353090
Molecular FormulaC27H29BrN2O3S
Molecular Weight541.51 g/mol
Exact Mass540.11
IUPAC Name(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1OC
InChIInChI=1S/C27H29BrN2O3S/c1-3-4-5-6-13-32-24-11-9-18(15-25(24)31-2)27-30-22(17-21(29-30)26-8-7-14-34-26)20-16-19(28)10-12-23(20)33-27/h7-12,14-16,22,27H,3-6,13,17H2,1-2H3/t22-,27+/m1/s1
InChIKeyVXWAGTISQWMOIX-AMGIVPHBSA-N
XLogP7.72
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 57.72
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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Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (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) is (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1OC.
What is the InChIKey of (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is VXWAGTISQWMOIX-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H29BrN2O3S/c1-3-4-5-6-13-32-24-11-9-18(15-25(24)31-2)27-30-22(17-21(29-30)26-8-7-14-34-26)20-16-19(28)10-12-23(20)33-27/h7-12,14-16,22,27H,3-6,13,17H2,1-2H3/t22-,27+/m1/s1.
What are the key properties of (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 541.51 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-bromo-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98353090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).