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

C21H21BrFN3O — CID 13450658

IUPAC7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Br)ccc32)CC1
InChIInChI=1S/C21H21BrFN3O/c1-25-10-8-15(9-11-25)26-19-7-6-14(22)12-17(19)21(24-13-20(26)27)16-4-2-3-5-18(16)23/h2-7,12,15H,8-11,13H2,1H3
InChIKeyFRTFKFPQKTWFKA-UHFFFAOYSA-N
MW430.32 g/mol
LogP3.87
Rot. Bonds2

About 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one

7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one (PubChem CID 13450658) has the molecular formula C21H21BrFN3O and a molecular weight of 430.32 g/mol. Its IUPAC name is 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
PubChem CID13450658
Molecular FormulaC21H21BrFN3O
Molecular Weight430.32 g/mol
Exact Mass429.09
IUPAC Name7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Br)ccc32)CC1
InChIInChI=1S/C21H21BrFN3O/c1-25-10-8-15(9-11-25)26-19-7-6-14(22)12-17(19)21(24-13-20(26)27)16-4-2-3-5-18(16)23/h2-7,12,15H,8-11,13H2,1H3
InChIKeyFRTFKFPQKTWFKA-UHFFFAOYSA-N
XLogP3.87
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one (CID 13450658) is 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one is CN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Br)ccc32)CC1.
What is the InChIKey of 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is FRTFKFPQKTWFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O/c1-25-10-8-15(9-11-25)26-19-7-6-14(22)12-17(19)21(24-13-20(26)27)16-4-2-3-5-18(16)23/h2-7,12,15H,8-11,13H2,1H3.
What are the key properties of 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one?
7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 430.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).