N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide

C17H17N5O3 — CID 166409850

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)N=N1
InChIInChI=1S/C17H17N5O3/c1-2-3-6-17(21-22-17)7-8-18-15(24)11-4-5-12-13(9-11)20-14(23)10-19-16(12)25/h1,4-5,9H,3,6-8,10H2,(H,18,24)(H,19,25)(H,20,23)
InChIKeyYKTJJLCDFZTFOS-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.06
Rot. Bonds6

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide (PubChem CID 166409850) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
PubChem CID166409850
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)N=N1
InChIInChI=1S/C17H17N5O3/c1-2-3-6-17(21-22-17)7-8-18-15(24)11-4-5-12-13(9-11)20-14(23)10-19-16(12)25/h1,4-5,9H,3,6-8,10H2,(H,18,24)(H,19,25)(H,20,23)
InChIKeyYKTJJLCDFZTFOS-UHFFFAOYSA-N
XLogP1.06
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166429666
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 166416408
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
CID 166416888
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-8,8-dimethyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]azepine-2-carboxamide
CID 146152653
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
CID 167812615
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide
CID 166416549
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 166409968
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
CID 146149809
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 166416504

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide (CID 166409850) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide is C#CCCC1(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The InChIKey is YKTJJLCDFZTFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-2-3-6-17(21-22-17)7-8-18-15(24)11-4-5-12-13(9-11)20-14(23)10-19-16(12)25/h1,4-5,9H,3,6-8,10H2,(H,18,24)(H,19,25)(H,20,23).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide is sourced from PubChem (CID 166409850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).