6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide

C21H23Br2FN2O3 — CID 98105998

IUPAC6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide
SMILESO=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23Br2FN2O3/c22-18-13-10-14(19(18)23)17-16(13)20(28)26(21(17)29)9-3-1-2-4-15(27)25-12-7-5-11(24)6-8-12/h5-8,13-14,16-19H,1-4,9-10H2,(H,25,27)/t13-,14+,16-,17+,18-,19+
InChIKeyWHGRXPIGAAXOCX-QZWWMMCMSA-N
MW530.23 g/mol
LogP4.10
Rot. Bonds7

About 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide

6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide (PubChem CID 98105998) has the molecular formula C21H23Br2FN2O3 and a molecular weight of 530.23 g/mol. Its IUPAC name is 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide.

Molecular Properties

Compound Name6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide
PubChem CID98105998
Molecular FormulaC21H23Br2FN2O3
Molecular Weight530.23 g/mol
Exact Mass528.01
IUPAC Name6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide
SMILESO=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23Br2FN2O3/c22-18-13-10-14(19(18)23)17-16(13)20(28)26(21(17)29)9-3-1-2-4-15(27)25-12-7-5-11(24)6-8-12/h5-8,13-14,16-19H,1-4,9-10H2,(H,25,27)/t13-,14+,16-,17+,18-,19+
InChIKeyWHGRXPIGAAXOCX-QZWWMMCMSA-N
XLogP4.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide?
The IUPAC name of 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide (CID 98105998) is 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide.
What is the SMILES notation for 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide?
The canonical SMILES for 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide is O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccc(F)cc1.
What is the InChIKey of 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide?
The InChIKey is WHGRXPIGAAXOCX-QZWWMMCMSA-N. The full InChI is InChI=1S/C21H23Br2FN2O3/c22-18-13-10-14(19(18)23)17-16(13)20(28)26(21(17)29)9-3-1-2-4-15(27)25-12-7-5-11(24)6-8-12/h5-8,13-14,16-19H,1-4,9-10H2,(H,25,27)/t13-,14+,16-,17+,18-,19+.
What are the key properties of 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide?
6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide has a molecular weight of 530.23 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide is sourced from PubChem (CID 98105998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).