methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

C17H16BrFN2O3 — CID 87167296

IUPACmethyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1C(C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C17H16BrFN2O3/c1-24-16(23)13-10-3-2-9(17(10)4-5-17)12(13)15(22)21-8-6-11(19)14(18)20-7-8/h2-3,6-7,9-10,12-13H,4-5H2,1H3,(H,21,22)/t9-,10+,12?,13+/m0/s1
InChIKeyNNOJFTBXOWGSBU-LSRAISJOSA-N
MW395.23 g/mol
LogP2.92
Rot. Bonds3

About methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (PubChem CID 87167296) has the molecular formula C17H16BrFN2O3 and a molecular weight of 395.23 g/mol. Its IUPAC name is methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
PubChem CID87167296
Molecular FormulaC17H16BrFN2O3
Molecular Weight395.23 g/mol
Exact Mass394.03
IUPAC Namemethyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1C(C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C17H16BrFN2O3/c1-24-16(23)13-10-3-2-9(17(10)4-5-17)12(13)15(22)21-8-6-11(19)14(18)20-7-8/h2-3,6-7,9-10,12-13H,4-5H2,1H3,(H,21,22)/t9-,10+,12?,13+/m0/s1
InChIKeyNNOJFTBXOWGSBU-LSRAISJOSA-N
XLogP2.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (CID 87167296) is methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is COC(=O)[C@H]1C(C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is NNOJFTBXOWGSBU-LSRAISJOSA-N. The full InChI is InChI=1S/C17H16BrFN2O3/c1-24-16(23)13-10-3-2-9(17(10)4-5-17)12(13)15(22)21-8-6-11(19)14(18)20-7-8/h2-3,6-7,9-10,12-13H,4-5H2,1H3,(H,21,22)/t9-,10+,12?,13+/m0/s1.
What are the key properties of methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 395.23 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 87167296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).