3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C17H21N3O3S — CID 154787079

IUPAC3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESCc1cccc2c1N(S(=O)(=O)c1cnn3c1OCCC3)CCCC2
InChIInChI=1S/C17H21N3O3S/c1-13-6-4-8-14-7-2-3-10-20(16(13)14)24(21,22)15-12-18-19-9-5-11-23-17(15)19/h4,6,8,12H,2-3,5,7,9-11H2,1H3
InChIKeyIKBWNDNPFMCZNN-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds2

About 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 154787079) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID154787079
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESCc1cccc2c1N(S(=O)(=O)c1cnn3c1OCCC3)CCCC2
InChIInChI=1S/C17H21N3O3S/c1-13-6-4-8-14-7-2-3-10-20(16(13)14)24(21,22)15-12-18-19-9-5-11-23-17(15)19/h4,6,8,12H,2-3,5,7,9-11H2,1H3
InChIKeyIKBWNDNPFMCZNN-UHFFFAOYSA-N
XLogP2.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 154787079) is 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is Cc1cccc2c1N(S(=O)(=O)c1cnn3c1OCCC3)CCCC2.
What is the InChIKey of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is IKBWNDNPFMCZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-6-4-8-14-7-2-3-10-20(16(13)14)24(21,22)15-12-18-19-9-5-11-23-17(15)19/h4,6,8,12H,2-3,5,7,9-11H2,1H3.
What are the key properties of 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 347.44 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 154787079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).