(3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

C20H20BrNO2 — CID 11894501

IUPAC(3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@H]1CCCC1=C1CCC[C@H]12
InChIInChI=1S/C20H20BrNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2/t15-,16+,17-,18-/m0/s1
InChIKeyAMMVIZFGDOYNHG-MHORFTMASA-N
MW386.29 g/mol
LogP4.47
Rot. Bonds1

About (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

(3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (PubChem CID 11894501) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
PubChem CID11894501
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name(3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@H]1CCCC1=C1CCC[C@H]12
InChIInChI=1S/C20H20BrNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2/t15-,16+,17-,18-/m0/s1
InChIKeyAMMVIZFGDOYNHG-MHORFTMASA-N
XLogP4.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,3bS,9aS,9bR)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7299575
(3aR,3bS,9aS,9bR)-2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7221326
(3aR,3bS,9aS,9bR)-2-(4-fluorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7111732
(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
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CID 98210816
(4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione
CID 139260038
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1S,2S,6S,7S)-4-(4-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98139288
(3aR,3bS,9aS,9bR)-2-(2,4-dimethylphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7072833
(3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 1388990

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (CID 11894501) is (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@H]1CCCC1=C1CCC[C@H]12.
What is the InChIKey of (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The InChIKey is AMMVIZFGDOYNHG-MHORFTMASA-N. The full InChI is InChI=1S/C20H20BrNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2/t15-,16+,17-,18-/m0/s1.
What are the key properties of (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
(3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione has a molecular weight of 386.29 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is sourced from PubChem (CID 11894501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).