1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C23H21FN6O3 — CID 172610974

IUPAC1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(CN4CC(n5cnc6cc(F)ccc65)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H21FN6O3/c24-16-2-4-20-19(8-16)25-13-28(20)17-11-27(12-17)9-14-1-3-18-15(7-14)10-30(22(18)32)29-6-5-21(31)26-23(29)33/h1-4,7-8,13,17H,5-6,9-12H2,(H,26,31,33)
InChIKeyIZLJNMSCQURLFH-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.05
Rot. Bonds4

About 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172610974) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
PubChem CID172610974
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(CN4CC(n5cnc6cc(F)ccc65)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H21FN6O3/c24-16-2-4-20-19(8-16)25-13-28(20)17-11-27(12-17)9-14-1-3-18-15(7-14)10-30(22(18)32)29-6-5-21(31)26-23(29)33/h1-4,7-8,13,17H,5-6,9-12H2,(H,26,31,33)
InChIKeyIZLJNMSCQURLFH-UHFFFAOYSA-N
XLogP2.05
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

1-[6-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611352
1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610918
1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611100
1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611221
1-[6-[[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610943
1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611416
1-[3-oxo-6-[[4-(N-phenylanilino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611039
1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611198
1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611128
1-[6-[[4-[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610492
1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611203
1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610954

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172610974) is 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CC(n5cnc6cc(F)ccc65)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is IZLJNMSCQURLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c24-16-2-4-20-19(8-16)25-13-28(20)17-11-27(12-17)9-14-1-3-18-15(7-14)10-30(22(18)32)29-6-5-21(31)26-23(29)33/h1-4,7-8,13,17H,5-6,9-12H2,(H,26,31,33).
What are the key properties of 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 448.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).