(1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C18H18FNO2 — CID 11906784

IUPAC(1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESC[C@H]1[C@@H](C(=O)N(C=O)c2ccccc2F)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C18H18FNO2/c1-11-12-6-7-13(18(12)8-9-18)16(11)17(22)20(10-21)15-5-3-2-4-14(15)19/h2-7,10-13,16H,8-9H2,1H3/t11-,12-,13+,16-/m1/s1
InChIKeyQFOGUNLOKPEKEF-NFFDBFGFSA-N
MW299.34 g/mol
LogP3.16
Rot. Bonds3

About (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

(1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 11906784) has the molecular formula C18H18FNO2 and a molecular weight of 299.34 g/mol. Its IUPAC name is (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID11906784
Molecular FormulaC18H18FNO2
Molecular Weight299.34 g/mol
Exact Mass299.13
IUPAC Name(1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESC[C@H]1[C@@H](C(=O)N(C=O)c2ccccc2F)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C18H18FNO2/c1-11-12-6-7-13(18(12)8-9-18)16(11)17(22)20(10-21)15-5-3-2-4-14(15)19/h2-7,10-13,16H,8-9H2,1H3/t11-,12-,13+,16-/m1/s1
InChIKeyQFOGUNLOKPEKEF-NFFDBFGFSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 11906784) is (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is C[C@H]1[C@@H](C(=O)N(C=O)c2ccccc2F)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is QFOGUNLOKPEKEF-NFFDBFGFSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-11-12-6-7-13(18(12)8-9-18)16(11)17(22)20(10-21)15-5-3-2-4-14(15)19/h2-7,10-13,16H,8-9H2,1H3/t11-,12-,13+,16-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
(1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 299.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-N-(2-fluorophenyl)-N-formyl-3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 11906784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).