7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H27BrFNO4 — CID 78255949

IUPAC7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)OCCCN1C(=O)C2=C(C(=O)C3CC(Br)CCC3O2)C1c1ccccc1F
InChIInChI=1S/C23H27BrFNO4/c1-13(2)29-11-5-10-26-20(15-6-3-4-7-17(15)25)19-21(27)16-12-14(24)8-9-18(16)30-22(19)23(26)28/h3-4,6-7,13-14,16,18,20H,5,8-12H2,1-2H3
InChIKeyCNYDPXKLHAPQBH-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.31
Rot. Bonds6

About 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78255949) has the molecular formula C23H27BrFNO4 and a molecular weight of 480.37 g/mol. Its IUPAC name is 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78255949
Molecular FormulaC23H27BrFNO4
Molecular Weight480.37 g/mol
Exact Mass479.11
IUPAC Name7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)OCCCN1C(=O)C2=C(C(=O)C3CC(Br)CCC3O2)C1c1ccccc1F
InChIInChI=1S/C23H27BrFNO4/c1-13(2)29-11-5-10-26-20(15-6-3-4-7-17(15)25)19-21(27)16-12-14(24)8-9-18(16)30-22(19)23(26)28/h3-4,6-7,13-14,16,18,20H,5,8-12H2,1-2H3
InChIKeyCNYDPXKLHAPQBH-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

2-butyl-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261125
methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 78254498
7-chloro-1-(2-fluorophenyl)-2-(3-morpholin-4-ylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78264687
2-[3-(dimethylamino)propyl]-1-(2-fluorophenyl)-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260490
7-bromo-2-(2-hydroxyethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78332147
1-(2-fluorophenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260488
7-bromo-1-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255055
1-(2-fluorophenyl)-6-methoxy-2-(3-morpholin-4-ylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74570980
1-(2-fluorophenyl)-2-(furan-2-ylmethyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256686
2-[2-(diethylamino)ethyl]-1-(2-fluorophenyl)-6-methoxy-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73263759
7-chloro-1-(2-fluorophenyl)-2-(furan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78356604
2-(2-fluorophenyl)-4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108603173

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78255949) is 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)OCCCN1C(=O)C2=C(C(=O)C3CC(Br)CCC3O2)C1c1ccccc1F.
What is the InChIKey of 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CNYDPXKLHAPQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFNO4/c1-13(2)29-11-5-10-26-20(15-6-3-4-7-17(15)25)19-21(27)16-12-14(24)8-9-18(16)30-22(19)23(26)28/h3-4,6-7,13-14,16,18,20H,5,8-12H2,1-2H3.
What are the key properties of 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 480.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78255949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).