[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone

C22H24FNO4 — CID 137344750

IUPAC[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone
SMILESO=C(c1ccc(OCc2ccccc2F)cc1)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C22H24FNO4/c23-20-4-2-1-3-17(20)12-28-19-7-5-16(6-8-19)21(26)24-11-18-13-27-10-9-22(18,14-24)15-25/h1-8,18,25H,9-15H2/t18-,22-/m1/s1
InChIKeyQYTGXCHWAPMTFA-XMSQKQJNSA-N
MW385.44 g/mol
LogP2.88
Rot. Bonds5

About [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone

[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone (PubChem CID 137344750) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone
PubChem CID137344750
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone
SMILESO=C(c1ccc(OCc2ccccc2F)cc1)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C22H24FNO4/c23-20-4-2-1-3-17(20)12-28-19-7-5-16(6-8-19)21(26)24-11-18-13-27-10-9-22(18,14-24)15-25/h1-8,18,25H,9-15H2/t18-,22-/m1/s1
InChIKeyQYTGXCHWAPMTFA-XMSQKQJNSA-N
XLogP2.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone with MolForge

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Related Compounds

[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone
CID 72851095
[4-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]piperidin-1-yl]-phenylmethanone
CID 137337654
(3aS,7aS)-2-[4-(2-methoxyethoxy)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627514
8-[4-[(2-fluorophenyl)methoxy]benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70778858
2-[(2R)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]piperidin-2-yl]acetic acid
CID 125176472
[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343266
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 154811745
[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[5-(3-methoxyphenyl)furan-2-yl]methanone
CID 137340401
2-(2-fluorophenyl)-1-[(3R)-3-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 95097748
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97421226
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-indol-1-ylethanone
CID 137345766
1-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 137343548

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone?
The IUPAC name of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone (CID 137344750) is [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone is O=C(c1ccc(OCc2ccccc2F)cc1)N1C[C@@H]2COCC[C@]2(CO)C1.
What is the InChIKey of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone?
The InChIKey is QYTGXCHWAPMTFA-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H24FNO4/c23-20-4-2-1-3-17(20)12-28-19-7-5-16(6-8-19)21(26)24-11-18-13-27-10-9-22(18,14-24)15-25/h1-8,18,25H,9-15H2/t18-,22-/m1/s1.
What are the key properties of [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone?
[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone has a molecular weight of 385.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-[4-[(2-fluorophenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 137344750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).