3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione

C16H19FN2O2 — CID 81114190

IUPAC3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione
SMILESCC1(C2CC2)NC(=O)c2ccccc2N(CCCF)C1=O
InChIInChI=1S/C16H19FN2O2/c1-16(11-7-8-11)15(21)19(10-4-9-17)13-6-3-2-5-12(13)14(20)18-16/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,20)
InChIKeyYKHFCQZSILRULR-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.29
Rot. Bonds4

About 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione

3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione (PubChem CID 81114190) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione
PubChem CID81114190
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione
SMILESCC1(C2CC2)NC(=O)c2ccccc2N(CCCF)C1=O
InChIInChI=1S/C16H19FN2O2/c1-16(11-7-8-11)15(21)19(10-4-9-17)13-6-3-2-5-12(13)14(20)18-16/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,20)
InChIKeyYKHFCQZSILRULR-UHFFFAOYSA-N
XLogP2.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione (CID 81114190) is 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione is CC1(C2CC2)NC(=O)c2ccccc2N(CCCF)C1=O.
What is the InChIKey of 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione?
The InChIKey is YKHFCQZSILRULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-16(11-7-8-11)15(21)19(10-4-9-17)13-6-3-2-5-12(13)14(20)18-16/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,20).
What are the key properties of 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione?
3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione has a molecular weight of 290.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-fluoropropyl)-3-methyl-4H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 81114190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).