2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane

C19H21N3O3S — CID 167860161

IUPAC2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane
SMILESCC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC(c2ccccc2)O1
InChIInChI=1S/C19H21N3O3S/c1-14-13-22(11-9-17(25-14)15-6-3-2-4-7-15)26(23,24)18-12-21-19-16(18)8-5-10-20-19/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,20,21)
InChIKeyPSIPNSQWAUZGJH-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.10
Rot. Bonds3

About 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane

2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane (PubChem CID 167860161) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane.

Molecular Properties

Compound Name2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane
PubChem CID167860161
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane
SMILESCC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC(c2ccccc2)O1
InChIInChI=1S/C19H21N3O3S/c1-14-13-22(11-9-17(25-14)15-6-3-2-4-7-15)26(23,24)18-12-21-19-16(18)8-5-10-20-19/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,20,21)
InChIKeyPSIPNSQWAUZGJH-UHFFFAOYSA-N
XLogP3.10
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-4-amine
CID 79867718
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
3-(3-cyclopentylpyrrolidin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 128851562
[1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 62370984
3-(3,5-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63874430
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 61168849
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 66212008
5-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 79993772
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
3-[(2R)-2-methylpiperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 24749263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane?
The IUPAC name of 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane (CID 167860161) is 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane.
What is the SMILES notation for 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane?
The canonical SMILES for 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane is CC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC(c2ccccc2)O1.
What is the InChIKey of 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane?
The InChIKey is PSIPNSQWAUZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14-13-22(11-9-17(25-14)15-6-3-2-4-7-15)26(23,24)18-12-21-19-16(18)8-5-10-20-19/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,20,21).
What are the key properties of 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane?
2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane has a molecular weight of 371.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane is sourced from PubChem (CID 167860161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).