1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone

C26H18Cl3N3O2 — CID 92837165

IUPAC1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c2ccccc21
InChIInChI=1S/C26H18Cl3N3O2/c1-14(33)31-13-20(18-4-2-3-5-23(18)31)26-32-24(19-10-17(28)11-21(29)25(19)34-26)12-22(30-32)15-6-8-16(27)9-7-15/h2-11,13,24,26H,12H2,1H3/t24-,26+/m1/s1
InChIKeyACZZUIXOIFNCDL-RSXGOPAZSA-N
MW510.81 g/mol
LogP7.50
Rot. Bonds2

About 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone

1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone (PubChem CID 92837165) has the molecular formula C26H18Cl3N3O2 and a molecular weight of 510.81 g/mol. Its IUPAC name is 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone
PubChem CID92837165
Molecular FormulaC26H18Cl3N3O2
Molecular Weight510.81 g/mol
Exact Mass509.05
IUPAC Name1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c2ccccc21
InChIInChI=1S/C26H18Cl3N3O2/c1-14(33)31-13-20(18-4-2-3-5-23(18)31)26-32-24(19-10-17(28)11-21(29)25(19)34-26)12-22(30-32)15-6-8-16(27)9-7-15/h2-11,13,24,26H,12H2,1H3/t24-,26+/m1/s1
InChIKeyACZZUIXOIFNCDL-RSXGOPAZSA-N
XLogP7.50
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone (CID 92837165) is 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone is CC(=O)n1cc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c2ccccc21.
What is the InChIKey of 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone?
The InChIKey is ACZZUIXOIFNCDL-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H18Cl3N3O2/c1-14(33)31-13-20(18-4-2-3-5-23(18)31)26-32-24(19-10-17(28)11-21(29)25(19)34-26)12-22(30-32)15-6-8-16(27)9-7-15/h2-11,13,24,26H,12H2,1H3/t24-,26+/m1/s1.
What are the key properties of 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone?
1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone has a molecular weight of 510.81 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone is sourced from PubChem (CID 92837165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).