(4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione

C19H14BrNO4 — CID 7310760

IUPAC(4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
SMILESO=C1Oc2ccc(Br)cc2[C@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C19H14BrNO4/c20-12-6-7-15-13(8-12)14-9-16(22)21(10-11-4-2-1-3-5-11)18(23)17(14)19(24)25-15/h1-8,14,17H,9-10H2/t14-,17+/m1/s1
InChIKeyPIOOFNUGFUFAHD-PBHICJAKSA-N
MW400.23 g/mol
LogP3.03
Rot. Bonds2

About (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione

(4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione (PubChem CID 7310760) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione.

Molecular Properties

Compound Name(4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
PubChem CID7310760
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name(4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
SMILESO=C1Oc2ccc(Br)cc2[C@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C19H14BrNO4/c20-12-6-7-15-13(8-12)14-9-16(22)21(10-11-4-2-1-3-5-11)18(23)17(14)19(24)25-15/h1-8,14,17H,9-10H2/t14-,17+/m1/s1
InChIKeyPIOOFNUGFUFAHD-PBHICJAKSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The IUPAC name of (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione (CID 7310760) is (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione.
What is the SMILES notation for (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The canonical SMILES for (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione is O=C1Oc2ccc(Br)cc2[C@H]2CC(=O)N(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The InChIKey is PIOOFNUGFUFAHD-PBHICJAKSA-N. The full InChI is InChI=1S/C19H14BrNO4/c20-12-6-7-15-13(8-12)14-9-16(22)21(10-11-4-2-1-3-5-11)18(23)17(14)19(24)25-15/h1-8,14,17H,9-10H2/t14-,17+/m1/s1.
What are the key properties of (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
(4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione has a molecular weight of 400.23 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione is sourced from PubChem (CID 7310760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).