3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one

C16H23FN4O2 — CID 126840505

IUPAC3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one
SMILESCC(=C(F)C(=O)N1CCCN(Cc2noc(C)n2)CC1)C1CC1
InChIInChI=1S/C16H23FN4O2/c1-11(13-4-5-13)15(17)16(22)21-7-3-6-20(8-9-21)10-14-18-12(2)23-19-14/h13H,3-10H2,1-2H3
InChIKeyPFMROYZOSANQHW-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.07
Rot. Bonds4

About 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one

3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one (PubChem CID 126840505) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one
PubChem CID126840505
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one
SMILESCC(=C(F)C(=O)N1CCCN(Cc2noc(C)n2)CC1)C1CC1
InChIInChI=1S/C16H23FN4O2/c1-11(13-4-5-13)15(17)16(22)21-7-3-6-20(8-9-21)10-14-18-12(2)23-19-14/h13H,3-10H2,1-2H3
InChIKeyPFMROYZOSANQHW-UHFFFAOYSA-N
XLogP2.07
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119293
azepan-1-yl-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methanone
CID 95316835
1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 137343339
1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872003
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 95623376
[(3R)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 97277137
[(2S)-1-benzylpiperidin-2-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 97219721
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 120800250
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]ethanol
CID 103656955
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]ethanone
CID 63846365
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carboxamide
CID 126785554
1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 130621937

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one?
The IUPAC name of 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one (CID 126840505) is 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one?
The canonical SMILES for 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one is CC(=C(F)C(=O)N1CCCN(Cc2noc(C)n2)CC1)C1CC1.
What is the InChIKey of 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one?
The InChIKey is PFMROYZOSANQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-11(13-4-5-13)15(17)16(22)21-7-3-6-20(8-9-21)10-14-18-12(2)23-19-14/h13H,3-10H2,1-2H3.
What are the key properties of 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one?
3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one has a molecular weight of 322.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one is sourced from PubChem (CID 126840505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).