1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

C25H30FN5O3 — CID 177364629

IUPAC1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(N4CC(N5CCNCC5)C4)cc3F)C2=O)cc1
InChIInChI=1S/C25H30FN5O3/c1-34-21-5-2-18(3-6-21)15-31-24(32)8-11-30(25(31)33)23-7-4-19(14-22(23)26)29-16-20(17-29)28-12-9-27-10-13-28/h2-7,14,20,27H,8-13,15-17H2,1H3
InChIKeyPOFLOBNNXRAPJI-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.29
Rot. Bonds6

About 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 177364629) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
PubChem CID177364629
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(N4CC(N5CCNCC5)C4)cc3F)C2=O)cc1
InChIInChI=1S/C25H30FN5O3/c1-34-21-5-2-18(3-6-21)15-31-24(32)8-11-30(25(31)33)23-7-4-19(14-22(23)26)29-16-20(17-29)28-12-9-27-10-13-28/h2-7,14,20,27H,8-13,15-17H2,1H3
InChIKeyPOFLOBNNXRAPJI-UHFFFAOYSA-N
XLogP2.29
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177363693
1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177363708
1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[4-(4-nitrophenyl)piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362194
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177363167
3-[(4-methoxyphenyl)methyl]-1-(7-piperidin-1-ylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 172811457
1-[4-(dimethoxymethyl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170325554
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362770
1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 176890550
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170735850
2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde
CID 175959334
1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177362961

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (CID 177364629) is 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is COc1ccc(CN2C(=O)CCN(c3ccc(N4CC(N5CCNCC5)C4)cc3F)C2=O)cc1.
What is the InChIKey of 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is POFLOBNNXRAPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-34-21-5-2-18(3-6-21)15-31-24(32)8-11-30(25(31)33)23-7-4-19(14-22(23)26)29-16-20(17-29)28-12-9-27-10-13-28/h2-7,14,20,27H,8-13,15-17H2,1H3.
What are the key properties of 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 467.55 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177364629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).