6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one

C28H30FN3O3 — CID 166632793

IUPAC6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)C(=O)N1C[C@H]2CC[C@@H](C1)C2(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIInChI=1S/C28H30FN3O3/c1-19(13-20-7-3-2-4-8-20)27(34)31-15-21-11-12-22(16-31)28(21,35)17-32-18-30-25(14-26(32)33)23-9-5-6-10-24(23)29/h2-10,14,18-19,21-22,35H,11-13,15-17H2,1H3/t19-,21-,22+,28?/m1/s1
InChIKeyKJENQSPNTIHZHA-AGSMGJQJSA-N
MW475.56 g/mol
LogP3.53
Rot. Bonds6

About 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one

6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one (PubChem CID 166632793) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one
PubChem CID166632793
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)C(=O)N1C[C@H]2CC[C@@H](C1)C2(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIInChI=1S/C28H30FN3O3/c1-19(13-20-7-3-2-4-8-20)27(34)31-15-21-11-12-22(16-31)28(21,35)17-32-18-30-25(14-26(32)33)23-9-5-6-10-24(23)29/h2-10,14,18-19,21-22,35H,11-13,15-17H2,1H3/t19-,21-,22+,28?/m1/s1
InChIKeyKJENQSPNTIHZHA-AGSMGJQJSA-N
XLogP3.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

N-benzyl-4-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxy-N-methylpiperidine-1-carboxamide
CID 139375551
3-[[1-(3-cyclohexyl-2-fluoropropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
CID 134218773
3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
CID 139346978
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
N-butan-2-yl-2-[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetamide
CID 121063397
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 134218638
N-(1,2-diphenylethyl)-3-(2-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 5021989
6-(2-fluorophenyl)-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 121063400
3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134218547
3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134209726
(2S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 51053788
tert-butyl (3R)-4-[(10S)-10-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carbonyl]-3-phenylpiperazine-1-carboxylate
CID 150904161

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one (CID 166632793) is 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one is C[C@H](Cc1ccccc1)C(=O)N1C[C@H]2CC[C@@H](C1)C2(O)Cn1cnc(-c2ccccc2F)cc1=O.
What is the InChIKey of 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one?
The InChIKey is KJENQSPNTIHZHA-AGSMGJQJSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-19(13-20-7-3-2-4-8-20)27(34)31-15-21-11-12-22(16-31)28(21,35)17-32-18-30-25(14-26(32)33)23-9-5-6-10-24(23)29/h2-10,14,18-19,21-22,35H,11-13,15-17H2,1H3/t19-,21-,22+,28?/m1/s1.
What are the key properties of 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one?
6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one has a molecular weight of 475.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 166632793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).