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

C21H22BrN3O — CID 13450693

IUPAC7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3)c3cc(Br)ccc32)CC1
InChIInChI=1S/C21H22BrN3O/c1-24-11-9-17(10-12-24)25-19-8-7-16(22)13-18(19)21(23-14-20(25)26)15-5-3-2-4-6-15/h2-8,13,17H,9-12,14H2,1H3
InChIKeyOTEIPIKSSXAOES-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.73
Rot. Bonds2

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

7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 13450693) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID13450693
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1CCC(N2C(=O)CN=C(c3ccccc3)c3cc(Br)ccc32)CC1
InChIInChI=1S/C21H22BrN3O/c1-24-11-9-17(10-12-24)25-19-8-7-16(22)13-18(19)21(23-14-20(25)26)15-5-3-2-4-6-15/h2-8,13,17H,9-12,14H2,1H3
InChIKeyOTEIPIKSSXAOES-UHFFFAOYSA-N
XLogP3.73
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 13450693) is 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1CCC(N2C(=O)CN=C(c3ccccc3)c3cc(Br)ccc32)CC1.
What is the InChIKey of 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is OTEIPIKSSXAOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-24-11-9-17(10-12-24)25-19-8-7-16(22)13-18(19)21(23-14-20(25)26)15-5-3-2-4-6-15/h2-8,13,17H,9-12,14H2,1H3.
What are the key properties of 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 412.33 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).