tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate

C25H30N2O6S — CID 67241328

IUPACtert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate
SMILESCOc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCN(C(=O)OC(C)(C)C)C3C
InChIInChI=1S/C25H30N2O6S/c1-16-7-10-22(21(15-16)31-6)34(29,30)27-12-11-18-19(27)8-9-20-23(18)17(2)26(13-14-32-20)24(28)33-25(3,4)5/h7-12,15,17H,13-14H2,1-6H3
InChIKeyQWUJXFXCCPUFGM-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate

tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate (PubChem CID 67241328) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate
PubChem CID67241328
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Nametert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate
SMILESCOc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCN(C(=O)OC(C)(C)C)C3C
InChIInChI=1S/C25H30N2O6S/c1-16-7-10-22(21(15-16)31-6)34(29,30)27-12-11-18-19(27)8-9-20-23(18)17(2)26(13-14-32-20)24(28)33-25(3,4)5/h7-12,15,17H,13-14H2,1-6H3
InChIKeyQWUJXFXCCPUFGM-UHFFFAOYSA-N
XLogP4.89
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate with MolForge

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Related Compounds

8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25057591
1-(2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 39730617
1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 68715104
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562
(3R,4S)-1-(2-methoxy-4-methylphenyl)sulfonyl-3,4-dimethylpiperidin-4-ol
CID 72905567
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 171771805
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110412114
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
(3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
CID 97486326
(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124808067
tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate
CID 25070564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate?
The IUPAC name of tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate (CID 67241328) is tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate?
The canonical SMILES for tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate is COc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCN(C(=O)OC(C)(C)C)C3C.
What is the InChIKey of tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate?
The InChIKey is QWUJXFXCCPUFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-16-7-10-22(21(15-16)31-6)34(29,30)27-12-11-18-19(27)8-9-20-23(18)17(2)26(13-14-32-20)24(28)33-25(3,4)5/h7-12,15,17H,13-14H2,1-6H3.
What are the key properties of tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate?
tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate is sourced from PubChem (CID 67241328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).