1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione

C17H23FN4O2 — CID 176736469

IUPAC1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione
SMILESC[C@H]1CN(Cc2ccc(CN3CCC(=O)NC3=O)cc2F)CCN1
InChIInChI=1S/C17H23FN4O2/c1-12-9-21(7-5-19-12)11-14-3-2-13(8-15(14)18)10-22-6-4-16(23)20-17(22)24/h2-3,8,12,19H,4-7,9-11H2,1H3,(H,20,23,24)/t12-/m0/s1
InChIKeyZTMVFYITOUZQFQ-LBPRGKRZSA-N
MW334.40 g/mol
LogP1.06
Rot. Bonds4

About 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione

1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 176736469) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione
PubChem CID176736469
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione
SMILESC[C@H]1CN(Cc2ccc(CN3CCC(=O)NC3=O)cc2F)CCN1
InChIInChI=1S/C17H23FN4O2/c1-12-9-21(7-5-19-12)11-14-3-2-13(8-15(14)18)10-22-6-4-16(23)20-17(22)24/h2-3,8,12,19H,4-7,9-11H2,1H3,(H,20,23,24)/t12-/m0/s1
InChIKeyZTMVFYITOUZQFQ-LBPRGKRZSA-N
XLogP1.06
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione (CID 176736469) is 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione is C[C@H]1CN(Cc2ccc(CN3CCC(=O)NC3=O)cc2F)CCN1.
What is the InChIKey of 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is ZTMVFYITOUZQFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-12-9-21(7-5-19-12)11-14-3-2-13(8-15(14)18)10-22-6-4-16(23)20-17(22)24/h2-3,8,12,19H,4-7,9-11H2,1H3,(H,20,23,24)/t12-/m0/s1.
What are the key properties of 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione?
1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 334.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176736469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).