9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C15H20FN3O — CID 67126726

IUPAC9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCN1CCC(N2CCc3cccc(F)c3NC2=O)CC1
InChIInChI=1S/C15H20FN3O/c1-18-8-6-12(7-9-18)19-10-5-11-3-2-4-13(16)14(11)17-15(19)20/h2-4,12H,5-10H2,1H3,(H,17,20)
InChIKeyHEROIFWVMQVSAV-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.31
Rot. Bonds1

About 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one

9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 67126726) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID67126726
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCN1CCC(N2CCc3cccc(F)c3NC2=O)CC1
InChIInChI=1S/C15H20FN3O/c1-18-8-6-12(7-9-18)19-10-5-11-3-2-4-13(16)14(11)17-15(19)20/h2-4,12H,5-10H2,1H3,(H,17,20)
InChIKeyHEROIFWVMQVSAV-UHFFFAOYSA-N
XLogP2.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 67126726) is 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CN1CCC(N2CCc3cccc(F)c3NC2=O)CC1.
What is the InChIKey of 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is HEROIFWVMQVSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-18-8-6-12(7-9-18)19-10-5-11-3-2-4-13(16)14(11)17-15(19)20/h2-4,12H,5-10H2,1H3,(H,17,20).
What are the key properties of 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 277.34 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 67126726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).