[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone

C16H21FN4O3 — CID 124787085

IUPAC[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1COC[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21)N1CCOCC1
InChIInChI=1S/C16H21FN4O3/c17-12-5-18-16(19-6-12)21-7-11-9-24-10-14(13(11)8-21)15(22)20-1-3-23-4-2-20/h5-6,11,13-14H,1-4,7-10H2/t11-,13-,14+/m0/s1
InChIKeyJFTPWTVZRIISJU-FPMFFAJLSA-N
MW336.37 g/mol
LogP0.17
Rot. Bonds2

About [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone

[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone (PubChem CID 124787085) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
PubChem CID124787085
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1COC[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21)N1CCOCC1
InChIInChI=1S/C16H21FN4O3/c17-12-5-18-16(19-6-12)21-7-11-9-24-10-14(13(11)8-21)15(22)20-1-3-23-4-2-20/h5-6,11,13-14H,1-4,7-10H2/t11-,13-,14+/m0/s1
InChIKeyJFTPWTVZRIISJU-FPMFFAJLSA-N
XLogP0.17
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

9-(5-Fluoro-2-pyrimidinyl)-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72851568
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
CID 97364622
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 97366925
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
CID 97386894
(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97949832
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 97949847
[(3aR,7R,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
CID 97950049
(3aR,7R,7aR)-N-cyclopropyl-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97950055
(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-N-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97950059
[2-(5-Methylpyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 118739019
[2-(5-Fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-morpholin-4-ylmethanone
CID 118739029
2,5-Dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
CID 118742783

Frequently Asked Questions

What is the IUPAC name of [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone (CID 124787085) is [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone is O=C([C@@H]1COC[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21)N1CCOCC1.
What is the InChIKey of [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone?
The InChIKey is JFTPWTVZRIISJU-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H21FN4O3/c17-12-5-18-16(19-6-12)21-7-11-9-24-10-14(13(11)8-21)15(22)20-1-3-23-4-2-20/h5-6,11,13-14H,1-4,7-10H2/t11-,13-,14+/m0/s1.
What are the key properties of [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone?
[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone has a molecular weight of 336.37 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 124787085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).