[(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone

C18H16BrNO3 — CID 139044361

IUPAC[(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@@H]2[C@H](O)c3cc(Br)ccc3O[C@@H]21
InChIInChI=1S/C18H16BrNO3/c19-12-6-7-15-14(10-12)16(21)13-8-9-20(18(13)23-15)17(22)11-4-2-1-3-5-11/h1-7,10,13,16,18,21H,8-9H2/t13-,16+,18+/m1/s1
InChIKeyQLYNLRCFXKOJFE-SKDZVZGDSA-N
MW374.23 g/mol
LogP3.36
Rot. Bonds1

About [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone

[(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone (PubChem CID 139044361) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone
PubChem CID139044361
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name[(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@@H]2[C@H](O)c3cc(Br)ccc3O[C@@H]21
InChIInChI=1S/C18H16BrNO3/c19-12-6-7-15-14(10-12)16(21)13-8-9-20(18(13)23-15)17(22)11-4-2-1-3-5-11/h1-7,10,13,16,18,21H,8-9H2/t13-,16+,18+/m1/s1
InChIKeyQLYNLRCFXKOJFE-SKDZVZGDSA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone?
The IUPAC name of [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone (CID 139044361) is [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone?
The canonical SMILES for [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@@H]2[C@H](O)c3cc(Br)ccc3O[C@@H]21.
What is the InChIKey of [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone?
The InChIKey is QLYNLRCFXKOJFE-SKDZVZGDSA-N. The full InChI is InChI=1S/C18H16BrNO3/c19-12-6-7-15-14(10-12)16(21)13-8-9-20(18(13)23-15)17(22)11-4-2-1-3-5-11/h1-7,10,13,16,18,21H,8-9H2/t13-,16+,18+/m1/s1.
What are the key properties of [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone?
[(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone has a molecular weight of 374.23 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9aS)-6-bromo-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone is sourced from PubChem (CID 139044361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).