(1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

C21H21FN2O3 — CID 128969201

IUPAC(1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCN(CC(=O)Nc1ccccc1)C(=O)[C@H]1C[C@@]12CCOc1ccc(F)cc12
InChIInChI=1S/C21H21FN2O3/c1-24(13-19(25)23-15-5-3-2-4-6-15)20(26)17-12-21(17)9-10-27-18-8-7-14(22)11-16(18)21/h2-8,11,17H,9-10,12-13H2,1H3,(H,23,25)/t17-,21-/m1/s1
InChIKeyVHMNQRPQCUEDGU-DYESRHJHSA-N
MW368.41 g/mol
LogP2.96
Rot. Bonds4

About (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide

(1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 128969201) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID128969201
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCN(CC(=O)Nc1ccccc1)C(=O)[C@H]1C[C@@]12CCOc1ccc(F)cc12
InChIInChI=1S/C21H21FN2O3/c1-24(13-19(25)23-15-5-3-2-4-6-15)20(26)17-12-21(17)9-10-27-18-8-7-14(22)11-16(18)21/h2-8,11,17H,9-10,12-13H2,1H3,(H,23,25)/t17-,21-/m1/s1
InChIKeyVHMNQRPQCUEDGU-DYESRHJHSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide (CID 128969201) is (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is CN(CC(=O)Nc1ccccc1)C(=O)[C@H]1C[C@@]12CCOc1ccc(F)cc12.
What is the InChIKey of (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is VHMNQRPQCUEDGU-DYESRHJHSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-24(13-19(25)23-15-5-3-2-4-6-15)20(26)17-12-21(17)9-10-27-18-8-7-14(22)11-16(18)21/h2-8,11,17H,9-10,12-13H2,1H3,(H,23,25)/t17-,21-/m1/s1.
What are the key properties of (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide?
(1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 128969201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).