3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one

C18H22FN5O — CID 167955096

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCN(c3ccncc3F)C(C)C2)N=N1
InChIInChI=1S/C18H22FN5O/c1-3-4-7-18(21-22-18)8-5-17(25)23-10-11-24(14(2)13-23)16-6-9-20-12-15(16)19/h1,6,9,12,14H,4-5,7-8,10-11,13H2,2H3
InChIKeyNTAWXDPCZZMYLQ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.61
Rot. Bonds6

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one (PubChem CID 167955096) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
PubChem CID167955096
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCN(c3ccncc3F)C(C)C2)N=N1
InChIInChI=1S/C18H22FN5O/c1-3-4-7-18(21-22-18)8-5-17(25)23-10-11-24(14(2)13-23)16-6-9-20-12-15(16)19/h1,6,9,12,14H,4-5,7-8,10-11,13H2,2H3
InChIKeyNTAWXDPCZZMYLQ-UHFFFAOYSA-N
XLogP2.61
TPSA61.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one (CID 167955096) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CCN(c3ccncc3F)C(C)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one?
The InChIKey is NTAWXDPCZZMYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-3-4-7-18(21-22-18)8-5-17(25)23-10-11-24(14(2)13-23)16-6-9-20-12-15(16)19/h1,6,9,12,14H,4-5,7-8,10-11,13H2,2H3.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one has a molecular weight of 343.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 167955096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).