4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

C27H26N4O4 — CID 10205433

IUPAC4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCOc1ccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C27H26N4O4/c1-31-22-6-4-3-5-21(22)24(18-10-12-19(13-11-18)25(28)33)30-26(27(31)34)29-23(32)16-9-17-7-14-20(35-2)15-8-17/h3-8,10-15,26H,9,16H2,1-2H3,(H2,28,33)(H,29,32)
InChIKeyIJNPAYDSABSOKW-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.68
Rot. Bonds7

About 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 10205433) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID10205433
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCOc1ccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C27H26N4O4/c1-31-22-6-4-3-5-21(22)24(18-10-12-19(13-11-18)25(28)33)30-26(27(31)34)29-23(32)16-9-17-7-14-20(35-2)15-8-17/h3-8,10-15,26H,9,16H2,1-2H3,(H2,28,33)(H,29,32)
InChIKeyIJNPAYDSABSOKW-UHFFFAOYSA-N
XLogP2.68
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 10205433) is 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is COc1ccc(CCC(=O)NC2N=C(c3ccc(C(N)=O)cc3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is IJNPAYDSABSOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-31-22-6-4-3-5-21(22)24(18-10-12-19(13-11-18)25(28)33)30-26(27(31)34)29-23(32)16-9-17-7-14-20(35-2)15-8-17/h3-8,10-15,26H,9,16H2,1-2H3,(H2,28,33)(H,29,32).
What are the key properties of 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 470.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methoxyphenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 10205433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).