N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide

C20H21N3O2 — CID 121271774

IUPACN-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/c2cccc3c2N[C@H](C)CC(=O)N3)cc1
InChIInChI=1S/C20H21N3O2/c1-13-12-19(25)23-18-5-3-4-16(20(18)21-13)9-6-15-7-10-17(11-8-15)22-14(2)24/h3-11,13,21H,12H2,1-2H3,(H,22,24)(H,23,25)/b9-6+/t13-/m1/s1
InChIKeyZKQLHJHNQHBLCL-YSKGHYERSA-N
MW335.41 g/mol
LogP3.96
Rot. Bonds3

About N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide

N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide (PubChem CID 121271774) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide
PubChem CID121271774
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/c2cccc3c2N[C@H](C)CC(=O)N3)cc1
InChIInChI=1S/C20H21N3O2/c1-13-12-19(25)23-18-5-3-4-16(20(18)21-13)9-6-15-7-10-17(11-8-15)22-14(2)24/h3-11,13,21H,12H2,1-2H3,(H,22,24)(H,23,25)/b9-6+/t13-/m1/s1
InChIKeyZKQLHJHNQHBLCL-YSKGHYERSA-N
XLogP3.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide (CID 121271774) is N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/c2cccc3c2N[C@H](C)CC(=O)N3)cc1.
What is the InChIKey of N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide?
The InChIKey is ZKQLHJHNQHBLCL-YSKGHYERSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-12-19(25)23-18-5-3-4-16(20(18)21-13)9-6-15-7-10-17(11-8-15)22-14(2)24/h3-11,13,21H,12H2,1-2H3,(H,22,24)(H,23,25)/b9-6+/t13-/m1/s1.
What are the key properties of N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide?
N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide has a molecular weight of 335.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 121271774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).