4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

C20H23N3OS — CID 45207938

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc2c(c1)CN(Cc1cn(C)nc1C)CC(c1ccsc1)O2
InChIInChI=1S/C20H23N3OS/c1-14-4-5-19-17(8-14)10-23(11-18-9-22(3)21-15(18)2)12-20(24-19)16-6-7-25-13-16/h4-9,13,20H,10-12H2,1-3H3
InChIKeyFRJURDFRBROOJG-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.23
Rot. Bonds3

About 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45207938) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45207938
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc2c(c1)CN(Cc1cn(C)nc1C)CC(c1ccsc1)O2
InChIInChI=1S/C20H23N3OS/c1-14-4-5-19-17(8-14)10-23(11-18-9-22(3)21-15(18)2)12-20(24-19)16-6-7-25-13-16/h4-9,13,20H,10-12H2,1-3H3
InChIKeyFRJURDFRBROOJG-UHFFFAOYSA-N
XLogP4.23
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 45207938) is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccc2c(c1)CN(Cc1cn(C)nc1C)CC(c1ccsc1)O2.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FRJURDFRBROOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14-4-5-19-17(8-14)10-23(11-18-9-22(3)21-15(18)2)12-20(24-19)16-6-7-25-13-16/h4-9,13,20H,10-12H2,1-3H3.
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 353.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45207938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).