4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide

C22H19FN2O3 — CID 23309059

IUPAC4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C22H19FN2O3/c23-15-5-7-16(8-6-15)24-20(26)12-3-9-17(10-4-12)25-21(27)18-13-1-2-14(11-13)19(18)22(25)28/h3-10,13-14,18-19H,1-2,11H2,(H,24,26)/t13-,14-,18+,19+/m1/s1
InChIKeyAEEKAFDWBBWRSZ-QZCPTFHJSA-N
MW378.40 g/mol
LogP3.61
Rot. Bonds3

About 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide

4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 23309059) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
PubChem CID23309059
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C22H19FN2O3/c23-15-5-7-16(8-6-15)24-20(26)12-3-9-17(10-4-12)25-21(27)18-13-1-2-14(11-13)19(18)22(25)28/h3-10,13-14,18-19H,1-2,11H2,(H,24,26)/t13-,14-,18+,19+/m1/s1
InChIKeyAEEKAFDWBBWRSZ-QZCPTFHJSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 18555111
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)benzamide
CID 56949897
4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 5094599
4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide
CID 1292911
4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(4-fluorophenyl)benzamide
CID 2932945
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
N-(4-fluorophenyl)-4-(3-methylidene-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
CID 89121245
2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]carbamoyl]benzoic acid
CID 11900775
3-O-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 90192234
N-(2,6-diethylphenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947116
(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6589740

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide (CID 23309059) is 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide?
The InChIKey is AEEKAFDWBBWRSZ-QZCPTFHJSA-N. The full InChI is InChI=1S/C22H19FN2O3/c23-15-5-7-16(8-6-15)24-20(26)12-3-9-17(10-4-12)25-21(27)18-13-1-2-14(11-13)19(18)22(25)28/h3-10,13-14,18-19H,1-2,11H2,(H,24,26)/t13-,14-,18+,19+/m1/s1.
What are the key properties of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide?
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 378.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 23309059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).