4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide

C28H25N5O2 — CID 68804463

IUPAC4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide
SMILESN#Cc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c(N2CCCCC2)c1
InChIInChI=1S/C28H25N5O2/c29-18-19-13-14-22(24(17-19)33-15-7-2-8-16-33)27(34)32-26-28(35)30-23-12-6-5-11-21(23)25(31-26)20-9-3-1-4-10-20/h1,3-6,9-14,17,26H,2,7-8,15-16H2,(H,30,35)(H,32,34)
InChIKeyMXBLUPRKKISJDY-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.09
Rot. Bonds4

About 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide

4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide (PubChem CID 68804463) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide
PubChem CID68804463
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide
SMILESN#Cc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c(N2CCCCC2)c1
InChIInChI=1S/C28H25N5O2/c29-18-19-13-14-22(24(17-19)33-15-7-2-8-16-33)27(34)32-26-28(35)30-23-12-6-5-11-21(23)25(31-26)20-9-3-1-4-10-20/h1,3-6,9-14,17,26H,2,7-8,15-16H2,(H,30,35)(H,32,34)
InChIKeyMXBLUPRKKISJDY-UHFFFAOYSA-N
XLogP4.09
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide?
The IUPAC name of 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide (CID 68804463) is 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide?
The canonical SMILES for 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide is N#Cc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c(N2CCCCC2)c1.
What is the InChIKey of 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide?
The InChIKey is MXBLUPRKKISJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c29-18-19-13-14-22(24(17-19)33-15-7-2-8-16-33)27(34)32-26-28(35)30-23-12-6-5-11-21(23)25(31-26)20-9-3-1-4-10-20/h1,3-6,9-14,17,26H,2,7-8,15-16H2,(H,30,35)(H,32,34).
What are the key properties of 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide?
4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide has a molecular weight of 463.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 68804463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).