2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

C18H21N5O3 — CID 71755318

IUPAC2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C18H21N5O3/c1-10-13(11(2)23(3)22-10)9-19-16(24)8-15-18(26)20-14-7-5-4-6-12(14)17(25)21-15/h4-7,15H,8-9H2,1-3H3,(H,19,24)(H,20,26)(H,21,25)/t15-/m1/s1
InChIKeySZVFGTAFVMUWFG-OAHLLOKOSA-N
MW355.40 g/mol
LogP0.79
Rot. Bonds4

About 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 71755318) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
PubChem CID71755318
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C18H21N5O3/c1-10-13(11(2)23(3)22-10)9-19-16(24)8-15-18(26)20-14-7-5-4-6-12(14)17(25)21-15/h4-7,15H,8-9H2,1-3H3,(H,19,24)(H,20,26)(H,21,25)/t15-/m1/s1
InChIKeySZVFGTAFVMUWFG-OAHLLOKOSA-N
XLogP0.79
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 71826971
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 71826563
N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51842358
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 127254725
methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
CID 51837341
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,3-diphenylpropyl)acetamide
CID 51842003
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 110207461
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylphenyl)acetamide
CID 75465802
N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 110209972
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 126828535
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 39378099

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (CID 71755318) is 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is Cc1nn(C)c(C)c1CNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is SZVFGTAFVMUWFG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-10-13(11(2)23(3)22-10)9-19-16(24)8-15-18(26)20-14-7-5-4-6-12(14)17(25)21-15/h4-7,15H,8-9H2,1-3H3,(H,19,24)(H,20,26)(H,21,25)/t15-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 355.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 71755318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).