5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one

C21H22FN3O — CID 13450650

IUPAC5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3F)c3ccccc32)CC1
InChIInChI=1S/C21H22FN3O/c1-24-12-10-15(11-13-24)25-19-9-5-3-7-17(19)21(23-14-20(25)26)16-6-2-4-8-18(16)22/h2-9,15H,10-14H2,1H3
InChIKeyDBJUQQIMRVGVCC-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.10
Rot. Bonds2

About 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one

5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one (PubChem CID 13450650) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
PubChem CID13450650
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3F)c3ccccc32)CC1
InChIInChI=1S/C21H22FN3O/c1-24-12-10-15(11-13-24)25-19-9-5-3-7-17(19)21(23-14-20(25)26)16-6-2-4-8-18(16)22/h2-9,15H,10-14H2,1H3
InChIKeyDBJUQQIMRVGVCC-UHFFFAOYSA-N
XLogP3.10
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one (CID 13450650) is 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one is CN1CCC(N2C(=O)CN=C(c3ccccc3F)c3ccccc32)CC1.
What is the InChIKey of 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is DBJUQQIMRVGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-24-12-10-15(11-13-24)25-19-9-5-3-7-17(19)21(23-14-20(25)26)16-6-2-4-8-18(16)22/h2-9,15H,10-14H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 351.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).