N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

C20H20F2N2O3 — CID 98288474

IUPACN-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESC[C@@H](Cc1c(F)cccc1F)NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H20F2N2O3/c1-10(7-13-14(21)3-2-4-15(13)22)23-16(25)9-24-19(26)17-11-5-6-12(8-11)18(17)20(24)27/h2-6,10-12,17-18H,7-9H2,1H3,(H,23,25)/t10-,11-,12-,17-,18+/m0/s1
InChIKeyVYWRDAAIMSPADK-WPEKQRQUSA-N
MW374.39 g/mol
LogP1.82
Rot. Bonds5

About N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 98288474) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98288474
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC NameN-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESC[C@@H](Cc1c(F)cccc1F)NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H20F2N2O3/c1-10(7-13-14(21)3-2-4-15(13)22)23-16(25)9-24-19(26)17-11-5-6-12(8-11)18(17)20(24)27/h2-6,10-12,17-18H,7-9H2,1H3,(H,23,25)/t10-,11-,12-,17-,18+/m0/s1
InChIKeyVYWRDAAIMSPADK-WPEKQRQUSA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 98288474) is N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is C[C@@H](Cc1c(F)cccc1F)NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is VYWRDAAIMSPADK-WPEKQRQUSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-10(7-13-14(21)3-2-4-15(13)22)23-16(25)9-24-19(26)17-11-5-6-12(8-11)18(17)20(24)27/h2-6,10-12,17-18H,7-9H2,1H3,(H,23,25)/t10-,11-,12-,17-,18+/m0/s1.
What are the key properties of N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 374.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 98288474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).