(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

C23H23NO3 — CID 124824885

IUPAC(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
SMILESC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@H]21)c1ccccc1
InChIInChI=1S/C23H23NO3/c1-14(15-7-3-2-4-8-15)24-22(26)20-17-11-12-23(21(17)20)13-18(25)16-9-5-6-10-19(16)27-23/h2-10,14,17,20-21H,11-13H2,1H3,(H,24,26)/t14-,17-,20+,21+,23+/m0/s1
InChIKeyMTUYDFNNRNSSRA-DTLKRGIPSA-N
MW361.44 g/mol
LogP3.92
Rot. Bonds3

About (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

(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 (PubChem CID 124824885) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124824885
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@H]21)c1ccccc1
InChIInChI=1S/C23H23NO3/c1-14(15-7-3-2-4-8-15)24-22(26)20-17-11-12-23(21(17)20)13-18(25)16-9-5-6-10-19(16)27-23/h2-10,14,17,20-21H,11-13H2,1H3,(H,24,26)/t14-,17-,20+,21+,23+/m0/s1
InChIKeyMTUYDFNNRNSSRA-DTLKRGIPSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 124824885) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@H]21)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is MTUYDFNNRNSSRA-DTLKRGIPSA-N. The full InChI is InChI=1S/C23H23NO3/c1-14(15-7-3-2-4-8-15)24-22(26)20-17-11-12-23(21(17)20)13-18(25)16-9-5-6-10-19(16)27-23/h2-10,14,17,20-21H,11-13H2,1H3,(H,24,26)/t14-,17-,20+,21+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124824885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).