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

About 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

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 (PubChem CID 146152653) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	146152653
Molecular Formula	C18H22N4O3
Molecular Weight	342.40 g/mol
Exact Mass	342.17
IUPAC Name	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
SMILES	C#CCCC1(CCNC(=O)c2cc3c(o2)C(C)(C)CCNC3=O)N=N1
InChI	InChI=1S/C18H22N4O3/c1-4-5-6-18(21-22-18)8-10-20-16(24)13-11-12-14(25-13)17(2,3)7-9-19-15(12)23/h1,11H,5-10H2,2-3H3,(H,19,23)(H,20,24)
InChIKey	KFXJOOZNUGLDKP-UHFFFAOYSA-N
XLogP	2.39
TPSA	96.06 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#CCCC1(CCNC(=O)c2cc3c(o2)C(C)(C)CCNC3=O)N=N1.

What is the InChIKey of 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?

The InChIKey is KFXJOOZNUGLDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-5-6-18(21-22-18)8-10-20-16(24)13-11-12-14(25-13)17(2,3)7-9-19-15(12)23/h1,11H,5-10H2,2-3H3,(H,19,23)(H,20,24).

What are the key properties of 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?

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 has a molecular weight of 342.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 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]-8,8-dimethyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]azepine-2-carboxamide is sourced from PubChem (CID 146152653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).