(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C20H21NO3 — CID 98124505

IUPAC(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)c1
InChIInChI=1S/C20H21NO3/c1-10(2)16-14-7-8-15(16)18-17(14)19(23)21(20(18)24)13-6-4-5-12(9-13)11(3)22/h4-6,9,14-15,17-18H,7-8H2,1-3H3/t14-,15-,17+,18+/m0/s1
InChIKeyNVUNITSESMJPAG-CWLKWCNXSA-N
MW323.39 g/mol
LogP3.37
Rot. Bonds2

About (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98124505) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98124505
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)c1
InChIInChI=1S/C20H21NO3/c1-10(2)16-14-7-8-15(16)18-17(14)19(23)21(20(18)24)13-6-4-5-12(9-13)11(3)22/h4-6,9,14-15,17-18H,7-8H2,1-3H3/t14-,15-,17+,18+/m0/s1
InChIKeyNVUNITSESMJPAG-CWLKWCNXSA-N
XLogP3.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
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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Related Compounds

(1R,2R,6S,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7303207
(1R,2R,6R,7S)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27511631
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
(1R,2S,6S,7R,8S,9S)-4-(3-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173043
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
(1R,2S,6R,7R)-4-(3-acetylphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378718
3-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98198582
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98124505) is (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3C2=C(C)C)c1.
What is the InChIKey of (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NVUNITSESMJPAG-CWLKWCNXSA-N. The full InChI is InChI=1S/C20H21NO3/c1-10(2)16-14-7-8-15(16)18-17(14)19(23)21(20(18)24)13-6-4-5-12(9-13)11(3)22/h4-6,9,14-15,17-18H,7-8H2,1-3H3/t14-,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 323.39 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98124505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).