(1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide

C21H23F2NO2 — CID 127040565

IUPAC(1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
SMILESCC(C)C1=CC[C@H](C(=O)NCc2cc(F)cc(F)c2)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C21H23F2NO2/c1-13(2)18-3-4-19(21(18)7-5-17(25)6-8-21)20(26)24-12-14-9-15(22)11-16(23)10-14/h3,5,7,9-11,13,19H,4,6,8,12H2,1-2H3,(H,24,26)/t19-,21-/m1/s1
InChIKeyDEQFLNYLNGXVDV-TZIWHRDSSA-N
MW359.42 g/mol
LogP4.09
Rot. Bonds4

About (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide

(1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide (PubChem CID 127040565) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
PubChem CID127040565
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
SMILESCC(C)C1=CC[C@H](C(=O)NCc2cc(F)cc(F)c2)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C21H23F2NO2/c1-13(2)18-3-4-19(21(18)7-5-17(25)6-8-21)20(26)24-12-14-9-15(22)11-16(23)10-14/h3,5,7,9-11,13,19H,4,6,8,12H2,1-2H3,(H,24,26)/t19-,21-/m1/s1
InChIKeyDEQFLNYLNGXVDV-TZIWHRDSSA-N
XLogP4.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The IUPAC name of (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide (CID 127040565) is (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide.
What is the SMILES notation for (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The canonical SMILES for (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide is CC(C)C1=CC[C@H](C(=O)NCc2cc(F)cc(F)c2)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The InChIKey is DEQFLNYLNGXVDV-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-13(2)18-3-4-19(21(18)7-5-17(25)6-8-21)20(26)24-12-14-9-15(22)11-16(23)10-14/h3,5,7,9-11,13,19H,4,6,8,12H2,1-2H3,(H,24,26)/t19-,21-/m1/s1.
What are the key properties of (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
(1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide has a molecular weight of 359.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[(3,5-difluorophenyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide is sourced from PubChem (CID 127040565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).