7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine

C15H21FN2O3S — CID 56795203

IUPAC7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(S(=O)(=O)CC2CCCO2)c2ccc(F)cc21
InChIInChI=1S/C15H21FN2O3S/c1-17-7-3-8-18(14-6-5-12(16)10-15(14)17)22(19,20)11-13-4-2-9-21-13/h5-6,10,13H,2-4,7-9,11H2,1H3
InChIKeyWQNVELXZXUDHNP-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.98
Rot. Bonds3

About 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine

7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 56795203) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID56795203
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCN1CCCN(S(=O)(=O)CC2CCCO2)c2ccc(F)cc21
InChIInChI=1S/C15H21FN2O3S/c1-17-7-3-8-18(14-6-5-12(16)10-15(14)17)22(19,20)11-13-4-2-9-21-13/h5-6,10,13H,2-4,7-9,11H2,1H3
InChIKeyWQNVELXZXUDHNP-UHFFFAOYSA-N
XLogP1.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine (CID 56795203) is 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine is CN1CCCN(S(=O)(=O)CC2CCCO2)c2ccc(F)cc21.
What is the InChIKey of 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is WQNVELXZXUDHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-17-7-3-8-18(14-6-5-12(16)10-15(14)17)22(19,20)11-13-4-2-9-21-13/h5-6,10,13H,2-4,7-9,11H2,1H3.
What are the key properties of 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine?
7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 328.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-1-(oxolan-2-ylmethylsulfonyl)-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 56795203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).