8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C20H22N2O5S — CID 163097766

IUPAC8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1cccc(-c2ccc3c(c2)OC2CN(S(C)(=O)=O)CC2N(C)C3=O)c1
InChIInChI=1S/C20H22N2O5S/c1-21-17-11-22(28(3,24)25)12-19(17)27-18-10-14(7-8-16(18)20(21)23)13-5-4-6-15(9-13)26-2/h4-10,17,19H,11-12H2,1-3H3
InChIKeyODSRDYDQKUSYNB-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.84
Rot. Bonds3

About 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 163097766) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID163097766
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCOc1cccc(-c2ccc3c(c2)OC2CN(S(C)(=O)=O)CC2N(C)C3=O)c1
InChIInChI=1S/C20H22N2O5S/c1-21-17-11-22(28(3,24)25)12-19(17)27-18-10-14(7-8-16(18)20(21)23)13-5-4-6-15(9-13)26-2/h4-10,17,19H,11-12H2,1-3H3
InChIKeyODSRDYDQKUSYNB-UHFFFAOYSA-N
XLogP1.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799905
(3aR,10aS)-2-[(2-chlorophenyl)methyl]-8-(3-methoxyphenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418471
(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417743
(3aR,10aS)-8-(3-methoxyphenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417957
(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418694
(3aR,10aS)-2-[(3-fluorophenyl)methyl]-4-methyl-8-(1-methylpyrazol-4-yl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418446
7-methoxy-3-methyl-2H-1,3-benzoxazin-4-one
CID 162417326
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
2-(3-methoxyphenyl)pyrido[1,2-b]isoindole-4,6-dione
CID 11381128
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
3-(3-methoxyphenyl)-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 99817783

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 163097766) is 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is COc1cccc(-c2ccc3c(c2)OC2CN(S(C)(=O)=O)CC2N(C)C3=O)c1.
What is the InChIKey of 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is ODSRDYDQKUSYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-21-17-11-22(28(3,24)25)12-19(17)27-18-10-14(7-8-16(18)20(21)23)13-5-4-6-15(9-13)26-2/h4-10,17,19H,11-12H2,1-3H3.
What are the key properties of 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 402.47 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 163097766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).