8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid

C39H39F3N4O8S2 — CID 69032756

IUPAC8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
SMILESCC1NCCOc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c21.CC1c2c(ccc3c2ccn3S(=O)(=O)c2ccccc2)OCCN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O3S.C18H18N2O3S.C2HF3O2/c1-14-19-16-10-11-21(25(22,23)15-6-4-3-5-7-15)17(16)8-9-18(19)24-13-12-20(14)2;1-13-18-15-9-11-20(24(21,22)14-5-3-2-4-6-14)16(15)7-8-17(18)23-12-10-19-13;3-2(4,5)1(6)7/h3-11,14H,12-13H2,1-2H3;2-9,11,13,19H,10,12H2,1H3;(H,6,7)
InChIKeyLOKNVBWXSGNWOZ-UHFFFAOYSA-N
MW812.89 g/mol
LogP6.82
Rot. Bonds4

About 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid

8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid (PubChem CID 69032756) has the molecular formula C39H39F3N4O8S2 and a molecular weight of 812.89 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
PubChem CID69032756
Molecular FormulaC39H39F3N4O8S2
Molecular Weight812.89 g/mol
Exact Mass812.22
IUPAC Name8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
SMILESCC1NCCOc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c21.CC1c2c(ccc3c2ccn3S(=O)(=O)c2ccccc2)OCCN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O3S.C18H18N2O3S.C2HF3O2/c1-14-19-16-10-11-21(25(22,23)15-6-4-3-5-7-15)17(16)8-9-18(19)24-13-12-20(14)2;1-13-18-15-9-11-20(24(21,22)14-5-3-2-4-6-14)16(15)7-8-17(18)23-12-10-19-13;3-2(4,5)1(6)7/h3-11,14H,12-13H2,1-2H3;2-9,11,13,19H,10,12H2,1H3;(H,6,7)
InChIKeyLOKNVBWXSGNWOZ-UHFFFAOYSA-N
XLogP6.82
TPSA149.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.89
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid (CID 69032756) is 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid is CC1NCCOc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c21.CC1c2c(ccc3c2ccn3S(=O)(=O)c2ccccc2)OCCN1C.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is LOKNVBWXSGNWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S.C18H18N2O3S.C2HF3O2/c1-14-19-16-10-11-21(25(22,23)15-6-4-3-5-7-15)17(16)8-9-18(19)24-13-12-20(14)2;1-13-18-15-9-11-20(24(21,22)14-5-3-2-4-6-14)16(15)7-8-17(18)23-12-10-19-13;3-2(4,5)1(6)7/h3-11,14H,12-13H2,1-2H3;2-9,11,13,19H,10,12H2,1H3;(H,6,7).
What are the key properties of 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 812.89 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine;8-(benzenesulfonyl)-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69032756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).