CID 123275958

C28H29FN6O — CID 123275958

IUPAC—
SMILESCOc1cc(CC2CC3(CC3)CN3C2=NN=CC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H29FN6O/c1-18-13-34(17-31-18)24-6-3-19(10-25(24)36-2)9-20-12-27(7-8-27)16-35-26(20)33-32-15-28(35)14-30-23-11-21(29)4-5-22(23)28/h3-6,10-11,13,15,17,20,30H,7-9,12,14,16H2,1-2H3
InChIKeyDCIOUHLUJIKEGX-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.69
Rot. Bonds4

About CID 123275958

CID 123275958 (PubChem CID 123275958) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol.

Molecular Properties

Compound NameCID 123275958
PubChem CID123275958
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC Name—
SMILESCOc1cc(CC2CC3(CC3)CN3C2=NN=CC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H29FN6O/c1-18-13-34(17-31-18)24-6-3-19(10-25(24)36-2)9-20-12-27(7-8-27)16-35-26(20)33-32-15-28(35)14-30-23-11-21(29)4-5-22(23)28/h3-6,10-11,13,15,17,20,30H,7-9,12,14,16H2,1-2H3
InChIKeyDCIOUHLUJIKEGX-UHFFFAOYSA-N
XLogP4.69
TPSA67.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-fluorophenyl)methyl]-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridine
CID 161463309
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
[(8Z)-3-(2,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 58476385
(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 67607404
3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1H-indolizin-5-one
CID 59591030
1-[(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6-dimethylpiperidin-2-one
CID 66961251
ethane;1-(4-ethenyl-2-methoxyphenyl)-4-methylimidazole;5-fluorospiro[1,2-dihydroindene-3,3'-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 143987979
(8'Z)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 59502188
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 70687594
8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 58375643
3-(5-fluoro-3-pyridinyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methylspiro[5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridine-6,1'-cyclopropane]
CID 74819842

Frequently Asked Questions

What is the IUPAC name of CID 123275958?
The IUPAC name of CID 123275958 (CID 123275958) is not available.
What is the SMILES notation for CID 123275958?
The canonical SMILES for CID 123275958 is COc1cc(CC2CC3(CC3)CN3C2=NN=CC32CNc3cc(F)ccc32)ccc1-n1cnc(C)c1.
What is the InChIKey of CID 123275958?
The InChIKey is DCIOUHLUJIKEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O/c1-18-13-34(17-31-18)24-6-3-19(10-25(24)36-2)9-20-12-27(7-8-27)16-35-26(20)33-32-15-28(35)14-30-23-11-21(29)4-5-22(23)28/h3-6,10-11,13,15,17,20,30H,7-9,12,14,16H2,1-2H3.
What are the key properties of CID 123275958?
CID 123275958 has a molecular weight of 484.58 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123275958 is sourced from PubChem (CID 123275958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).