1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone

C19H18ClNO3 — CID 134786915

IUPAC1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1C[C@@H](CO)[C@@H]2Oc3ccc(Cl)cc3[C@@H]21
InChIInChI=1S/C19H18ClNO3/c20-14-6-7-16-15(9-14)18-19(24-16)13(11-22)10-21(18)17(23)8-12-4-2-1-3-5-12/h1-7,9,13,18-19,22H,8,10-11H2/t13-,18-,19-/m0/s1
InChIKeyUEYZFKSZZMQSHA-AGRHKRQWSA-N
MW343.81 g/mol
LogP2.84
Rot. Bonds3

About 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone

1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone (PubChem CID 134786915) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone
PubChem CID134786915
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1C[C@@H](CO)[C@@H]2Oc3ccc(Cl)cc3[C@@H]21
InChIInChI=1S/C19H18ClNO3/c20-14-6-7-16-15(9-14)18-19(24-16)13(11-22)10-21(18)17(23)8-12-4-2-1-3-5-12/h1-7,9,13,18-19,22H,8,10-11H2/t13-,18-,19-/m0/s1
InChIKeyUEYZFKSZZMQSHA-AGRHKRQWSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone with MolForge

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Related Compounds

4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840
ethyl (3R,3aS,8bS)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
CID 134786991
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
CID 19694418
1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 77185796
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4530120
1-[4-(5-chloro-2-cyclobutylphenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 143233119
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[2-(3-chlorophenyl)-1,3-thiazolidin-3-yl]-2-phenylethanone
CID 42781088
1-[(4R)-4-benzyl-1,3-oxazolidin-3-yl]-2-(3-chlorophenyl)ethanone
CID 141321769
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 134697404

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone (CID 134786915) is 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1C[C@@H](CO)[C@@H]2Oc3ccc(Cl)cc3[C@@H]21.
What is the InChIKey of 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone?
The InChIKey is UEYZFKSZZMQSHA-AGRHKRQWSA-N. The full InChI is InChI=1S/C19H18ClNO3/c20-14-6-7-16-15(9-14)18-19(24-16)13(11-22)10-21(18)17(23)8-12-4-2-1-3-5-12/h1-7,9,13,18-19,22H,8,10-11H2/t13-,18-,19-/m0/s1.
What are the key properties of 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone?
1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone has a molecular weight of 343.81 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,8bS)-7-chloro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-phenylethanone is sourced from PubChem (CID 134786915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).