(1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C17H14BrF2NO2 — CID 68547808

IUPAC(1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H]([C@H]4C[C@H]43)[C@@H]2C(=O)N1c1c(F)cc(Br)cc1F
InChIInChI=1S/C17H14BrF2NO2/c18-6-3-11(19)15(12(20)4-6)21-16(22)13-7-1-2-8(10-5-9(7)10)14(13)17(21)23/h3-4,7-10,13-14H,1-2,5H2/t7-,8+,9+,10-,13-,14+
InChIKeyJHQJJCZCLIQWDV-KQXBNXDCSA-N
MW382.20 g/mol
LogP3.51
Rot. Bonds1

About (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68547808) has the molecular formula C17H14BrF2NO2 and a molecular weight of 382.20 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68547808
Molecular FormulaC17H14BrF2NO2
Molecular Weight382.20 g/mol
Exact Mass381.02
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H]([C@H]4C[C@H]43)[C@@H]2C(=O)N1c1c(F)cc(Br)cc1F
InChIInChI=1S/C17H14BrF2NO2/c18-6-3-11(19)15(12(20)4-6)21-16(22)13-7-1-2-8(10-5-9(7)10)14(13)17(21)23/h3-4,7-10,13-14H,1-2,5H2/t7-,8+,9+,10-,13-,14+
InChIKeyJHQJJCZCLIQWDV-KQXBNXDCSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68547808) is (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is O=C1[C@@H]2[C@@H]3CC[C@@H]([C@H]4C[C@H]43)[C@@H]2C(=O)N1c1c(F)cc(Br)cc1F.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is JHQJJCZCLIQWDV-KQXBNXDCSA-N. The full InChI is InChI=1S/C17H14BrF2NO2/c18-6-3-11(19)15(12(20)4-6)21-16(22)13-7-1-2-8(10-5-9(7)10)14(13)17(21)23/h3-4,7-10,13-14H,1-2,5H2/t7-,8+,9+,10-,13-,14+.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 382.20 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,10S)-4-(4-bromo-2,6-difluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68547808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).