11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C21H21NO2 — CID 58445538

IUPAC11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1
InChIInChI=1S/C21H21NO2/c1-10-2-6-13(7-3-10)22-20(23)18-14-9-15(19(18)21(22)24)17-12-5-4-11(8-12)16(14)17/h2-7,11-12,14-19H,8-9H2,1H3
InChIKeyFXUBAKBQJDMRLO-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.19
Rot. Bonds1

About 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 58445538) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Name11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID58445538
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1
InChIInChI=1S/C21H21NO2/c1-10-2-6-13(7-3-10)22-20(23)18-14-9-15(19(18)21(22)24)17-12-5-4-11(8-12)16(14)17/h2-7,11-12,14-19H,8-9H2,1H3
InChIKeyFXUBAKBQJDMRLO-UHFFFAOYSA-N
XLogP3.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzoic acid
CID 6420984
4-(10,12-dioxo-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)benzonitrile
CID 58779454
(1S,2R,6S,7R,8S,10R)-9-(4-methoxyphenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102129666
(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717259
(1R,2S,6R,7S,8R,10S)-9-(3-chlorophenyl)-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102129670
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567237
(4-methylphenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98330293
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-yne-3,5-dione
CID 163724863
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11271722

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 58445538) is 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)cc1.
What is the InChIKey of 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is FXUBAKBQJDMRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-10-2-6-13(7-3-10)22-20(23)18-14-9-15(19(18)21(22)24)17-12-5-4-11(8-12)16(14)17/h2-7,11-12,14-19H,8-9H2,1H3.
What are the key properties of 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 319.40 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 58445538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).