(4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one

C18H17NO3 — CID 102105421

IUPAC(4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one
SMILESO=C1CC[C@@]2(O)c3ccccc3O[C@H]2N1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c20-16-10-11-18(21)14-8-4-5-9-15(14)22-17(18)19(16)12-13-6-2-1-3-7-13/h1-9,17,21H,10-12H2/t17-,18-/m1/s1
InChIKeyHTRARCNOEIKJIB-QZTJIDSGSA-N
MW295.34 g/mol
LogP2.42
Rot. Bonds2

About (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one

(4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one (PubChem CID 102105421) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one
PubChem CID102105421
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one
SMILESO=C1CC[C@@]2(O)c3ccccc3O[C@H]2N1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c20-16-10-11-18(21)14-8-4-5-9-15(14)22-17(18)19(16)12-13-6-2-1-3-7-13/h1-9,17,21H,10-12H2/t17-,18-/m1/s1
InChIKeyHTRARCNOEIKJIB-QZTJIDSGSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
(4aS,9aR)-1-benzyl-9-methyl-4a-phenyl-4,9a-dihydro-3H-pyrido[2,3-b]indol-2-one
CID 134945963
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one
CID 22845684
5-(azepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 110387635
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
1-benzyl-3,6,7,7a-tetrahydropyrrolo[1,2-a]imidazole-2,5-dione
CID 11264715
(2S)-1-benzyl-2-(1-hydroxycyclobutyl)-2H-pyrrol-5-one
CID 125485916
1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one
CID 14762611
3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione
CID 89439989

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one?
The IUPAC name of (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one (CID 102105421) is (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one.
What is the SMILES notation for (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one?
The canonical SMILES for (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one is O=C1CC[C@@]2(O)c3ccccc3O[C@H]2N1Cc1ccccc1.
What is the InChIKey of (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one?
The InChIKey is HTRARCNOEIKJIB-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H17NO3/c20-16-10-11-18(21)14-8-4-5-9-15(14)22-17(18)19(16)12-13-6-2-1-3-7-13/h1-9,17,21H,10-12H2/t17-,18-/m1/s1.
What are the key properties of (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one?
(4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one has a molecular weight of 295.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-1-benzyl-4a-hydroxy-4,9a-dihydro-3H-[1]benzofuro[2,3-b]pyridin-2-one is sourced from PubChem (CID 102105421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).