(1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

C22H20FNO3 — CID 98059416

IUPAC(1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESO=C1C[C@@]2(CC[C@@H]3[C@@H](C(=O)NCc4ccccc4F)[C@H]32)Oc2ccccc21
InChIInChI=1S/C22H20FNO3/c23-16-7-3-1-5-13(16)12-24-21(26)19-15-9-10-22(20(15)19)11-17(25)14-6-2-4-8-18(14)27-22/h1-8,15,19-20H,9-12H2,(H,24,26)/t15-,19-,20+,22-/m1/s1
InChIKeyGXBAPDJCFYVWNO-BWKKGPAXSA-N
MW365.40 g/mol
LogP3.50
Rot. Bonds3

About (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

(1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (PubChem CID 98059416) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
PubChem CID98059416
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name(1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESO=C1C[C@@]2(CC[C@@H]3[C@@H](C(=O)NCc4ccccc4F)[C@H]32)Oc2ccccc21
InChIInChI=1S/C22H20FNO3/c23-16-7-3-1-5-13(16)12-24-21(26)19-15-9-10-22(20(15)19)11-17(25)14-6-2-4-8-18(14)27-22/h1-8,15,19-20H,9-12H2,(H,24,26)/t15-,19-,20+,22-/m1/s1
InChIKeyGXBAPDJCFYVWNO-BWKKGPAXSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-oxoethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
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CID 124797671
(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
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(1'R,2R,5'R,6'R)-4-oxo-N-[(1S)-1-phenylethyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
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CID 124808748
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(3R)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
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(1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124909966
(1'R,2R,5'R,6'R)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059615
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Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The IUPAC name of (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (CID 98059416) is (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.
What is the SMILES notation for (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The canonical SMILES for (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is O=C1C[C@@]2(CC[C@@H]3[C@@H](C(=O)NCc4ccccc4F)[C@H]32)Oc2ccccc21.
What is the InChIKey of (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The InChIKey is GXBAPDJCFYVWNO-BWKKGPAXSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-16-7-3-1-5-13(16)12-24-21(26)19-15-9-10-22(20(15)19)11-17(25)14-6-2-4-8-18(14)27-22/h1-8,15,19-20H,9-12H2,(H,24,26)/t15-,19-,20+,22-/m1/s1.
What are the key properties of (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
(1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide has a molecular weight of 365.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is sourced from PubChem (CID 98059416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).