(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C18H14BrF4N3O2 — CID 168862597

IUPAC(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Br)c(C(F)(F)F)cc1F)N1[C@@H]2CC[C@H]1c1c[nH]c(=O)cc1C2
InChIInChI=1S/C18H14BrF4N3O2/c19-12-6-14(13(20)5-11(12)18(21,22)23)25-17(28)26-9-1-2-15(26)10-7-24-16(27)4-8(10)3-9/h4-7,9,15H,1-3H2,(H,24,27)(H,25,28)/t9-,15+/m1/s1
InChIKeyZCPMBEGKGKGHJR-PSLIRLAXSA-N
MW460.23 g/mol
LogP4.59
Rot. Bonds1

About (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 168862597) has the molecular formula C18H14BrF4N3O2 and a molecular weight of 460.23 g/mol. Its IUPAC name is (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
PubChem CID168862597
Molecular FormulaC18H14BrF4N3O2
Molecular Weight460.23 g/mol
Exact Mass459.02
IUPAC Name(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Br)c(C(F)(F)F)cc1F)N1[C@@H]2CC[C@H]1c1c[nH]c(=O)cc1C2
InChIInChI=1S/C18H14BrF4N3O2/c19-12-6-14(13(20)5-11(12)18(21,22)23)25-17(28)26-9-1-2-15(26)10-7-24-16(27)4-8(10)3-9/h4-7,9,15H,1-3H2,(H,24,27)(H,25,28)/t9-,15+/m1/s1
InChIKeyZCPMBEGKGKGHJR-PSLIRLAXSA-N
XLogP4.59
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The IUPAC name of (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 168862597) is (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.
What is the SMILES notation for (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The canonical SMILES for (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is O=C(Nc1cc(Br)c(C(F)(F)F)cc1F)N1[C@@H]2CC[C@H]1c1c[nH]c(=O)cc1C2.
What is the InChIKey of (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The InChIKey is ZCPMBEGKGKGHJR-PSLIRLAXSA-N. The full InChI is InChI=1S/C18H14BrF4N3O2/c19-12-6-14(13(20)5-11(12)18(21,22)23)25-17(28)26-9-1-2-15(26)10-7-24-16(27)4-8(10)3-9/h4-7,9,15H,1-3H2,(H,24,27)(H,25,28)/t9-,15+/m1/s1.
What are the key properties of (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 460.23 g/mol, XLogP of 4.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 168862597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).