(2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide

C15H17BrFN3O — CID 54204507

IUPAC(2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C15H17BrFN3O/c16-10-6-9(3-4-11(10)17)12-7-1-2-8(5-7)13(12)14(21)20-15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H4,18,19,20,21)/t7?,8?,12-,13+/m0/s1
InChIKeyPROHGJZXWALKFU-DLLFPRDZSA-N
MW354.22 g/mol
LogP2.52
Rot. Bonds2

About (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide

(2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 54204507) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID54204507
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name(2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C15H17BrFN3O/c16-10-6-9(3-4-11(10)17)12-7-1-2-8(5-7)13(12)14(21)20-15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H4,18,19,20,21)/t7?,8?,12-,13+/m0/s1
InChIKeyPROHGJZXWALKFU-DLLFPRDZSA-N
XLogP2.52
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide (CID 54204507) is (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide is NC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(F)c(Br)c1.
What is the InChIKey of (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PROHGJZXWALKFU-DLLFPRDZSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c16-10-6-9(3-4-11(10)17)12-7-1-2-8(5-7)13(12)14(21)20-15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H4,18,19,20,21)/t7?,8?,12-,13+/m0/s1.
What are the key properties of (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
(2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 354.22 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 54204507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).