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

C16H23FN4O2 — CID 172669562

IUPACN-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCCc1ncnc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)c1F
InChIInChI=1S/C16H23FN4O2/c1-3-12-15(17)16(19-8-18-12)21-6-10-4-13(20-9(2)22)14(23)5-11(10)7-21/h8,10-11,13-14,23H,3-7H2,1-2H3,(H,20,22)/t10-,11+,13-,14-/m1/s1
InChIKeyXMGYVHUGEDFRFP-ZMJPVWNMSA-N
MW322.38 g/mol
LogP0.89
Rot. Bonds3

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

N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172669562) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172669562
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC NameN-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCCc1ncnc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)c1F
InChIInChI=1S/C16H23FN4O2/c1-3-12-15(17)16(19-8-18-12)21-6-10-4-13(20-9(2)22)14(23)5-11(10)7-21/h8,10-11,13-14,23H,3-7H2,1-2H3,(H,20,22)/t10-,11+,13-,14-/m1/s1
InChIKeyXMGYVHUGEDFRFP-ZMJPVWNMSA-N
XLogP0.89
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172669562) is N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-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-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CCc1ncnc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)c1F.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is XMGYVHUGEDFRFP-ZMJPVWNMSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-3-12-15(17)16(19-8-18-12)21-6-10-4-13(20-9(2)22)14(23)5-11(10)7-21/h8,10-11,13-14,23H,3-7H2,1-2H3,(H,20,22)/t10-,11+,13-,14-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 322.38 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172669562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).