1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

C16H17N3O4S — CID 59763188

IUPAC1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCc1oncc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3C
InChIInChI=1S/C16H17N3O4S/c1-10-16-12-5-7-19(24(20,21)15-9-18-23-11(15)2)13(12)3-4-14(16)22-8-6-17-10/h3-5,7,9-10,17H,6,8H2,1-2H3
InChIKeyPVBCSYIVMCBBPF-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.22
Rot. Bonds2

About 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 59763188) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID59763188
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCc1oncc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3C
InChIInChI=1S/C16H17N3O4S/c1-10-16-12-5-7-19(24(20,21)15-9-18-23-11(15)2)13(12)3-4-14(16)22-8-6-17-10/h3-5,7,9-10,17H,6,8H2,1-2H3
InChIKeyPVBCSYIVMCBBPF-UHFFFAOYSA-N
XLogP2.22
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (CID 59763188) is 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is Cc1oncc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3C.
What is the InChIKey of 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is PVBCSYIVMCBBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10-16-12-5-7-19(24(20,21)15-9-18-23-11(15)2)13(12)3-4-14(16)22-8-6-17-10/h3-5,7,9-10,17H,6,8H2,1-2H3.
What are the key properties of 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 347.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 59763188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).