N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C15H22FN5O2 — CID 172663741

IUPACN-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(c3ncnc(N)c3F)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C15H22FN5O2/c1-8(22)20-11-3-9-5-21(6-10(9)4-12(11)23-2)15-13(16)14(17)18-7-19-15/h7,9-12H,3-6H2,1-2H3,(H,20,22)(H2,17,18,19)/t9-,10+,11-,12-/m1/s1
InChIKeyCLCOMSCXKUFSFF-WRWGMCAJSA-N
MW323.37 g/mol
LogP0.56
Rot. Bonds3

About N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172663741) has the molecular formula C15H22FN5O2 and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172663741
Molecular FormulaC15H22FN5O2
Molecular Weight323.37 g/mol
Exact Mass323.18
IUPAC NameN-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(c3ncnc(N)c3F)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C15H22FN5O2/c1-8(22)20-11-3-9-5-21(6-10(9)4-12(11)23-2)15-13(16)14(17)18-7-19-15/h7,9-12H,3-6H2,1-2H3,(H,20,22)(H2,17,18,19)/t9-,10+,11-,12-/m1/s1
InChIKeyCLCOMSCXKUFSFF-WRWGMCAJSA-N
XLogP0.56
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-methoxy-2-(4-methylphthalazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669508
N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673327
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665623
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172655236
N-[(3aS,5R,6R,7aR)-2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663522
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(2-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172660723
N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662794
N-[(3aS,5R,6R,7aR)-2-(1,5-dimethylpyrazol-4-yl)sulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673100
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
CID 172658558
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172661933
(4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-methylpiperidin-4-ol
CID 138511172
(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118116588

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172663741) is N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(c3ncnc(N)c3F)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is CLCOMSCXKUFSFF-WRWGMCAJSA-N. The full InChI is InChI=1S/C15H22FN5O2/c1-8(22)20-11-3-9-5-21(6-10(9)4-12(11)23-2)15-13(16)14(17)18-7-19-15/h7,9-12H,3-6H2,1-2H3,(H,20,22)(H2,17,18,19)/t9-,10+,11-,12-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 323.37 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172663741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).