7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one

C20H20BrN3O — CID 13450737

IUPAC7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1C1CCNCC1
InChIInChI=1S/C20H20BrN3O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16/h1-7,12,16,22H,8-11,13H2
InChIKeyCUKFQVSUKANUNU-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.39
Rot. Bonds2

About 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one

7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 13450737) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
PubChem CID13450737
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1C1CCNCC1
InChIInChI=1S/C20H20BrN3O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16/h1-7,12,16,22H,8-11,13H2
InChIKeyCUKFQVSUKANUNU-UHFFFAOYSA-N
XLogP3.39
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one (CID 13450737) is 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1C1CCNCC1.
What is the InChIKey of 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is CUKFQVSUKANUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16/h1-7,12,16,22H,8-11,13H2.
What are the key properties of 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 398.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).