4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C15H17FN2O3 — CID 166310592

IUPAC4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C2CC(F)(CO)C2)Cc2ccccc2N1
InChIInChI=1S/C15H17FN2O3/c16-15(9-19)5-11(6-15)14(21)18-7-10-3-1-2-4-12(10)17-13(20)8-18/h1-4,11,19H,5-9H2,(H,17,20)
InChIKeyDJRLODOWLXZEAS-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.08
Rot. Bonds2

About 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 166310592) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID166310592
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)C2CC(F)(CO)C2)Cc2ccccc2N1
InChIInChI=1S/C15H17FN2O3/c16-15(9-19)5-11(6-15)14(21)18-7-10-3-1-2-4-12(10)17-13(20)8-18/h1-4,11,19H,5-9H2,(H,17,20)
InChIKeyDJRLODOWLXZEAS-UHFFFAOYSA-N
XLogP1.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 166310592) is 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)C2CC(F)(CO)C2)Cc2ccccc2N1.
What is the InChIKey of 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DJRLODOWLXZEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c16-15(9-19)5-11(6-15)14(21)18-7-10-3-1-2-4-12(10)17-13(20)8-18/h1-4,11,19H,5-9H2,(H,17,20).
What are the key properties of 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 292.31 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-(hydroxymethyl)cyclobutanecarbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 166310592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).