(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione

C27H21NO2 — CID 10644179

IUPAC(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
SMILESO=C1[C@@H]2[C@@H](c3ccccc3)[C@@H]3C=C[C@@]2(C(=O)N1Cc1ccccc1)c1ccccc13
InChIInChI=1S/C27H21NO2/c29-25-24-23(19-11-5-2-6-12-19)21-15-16-27(24,22-14-8-7-13-20(21)22)26(30)28(25)17-18-9-3-1-4-10-18/h1-16,21,23-24H,17H2/t21-,23+,24+,27-/m1/s1
InChIKeyQMFLBPKXLJEHEH-VHENIMGFSA-N
MW391.47 g/mol
LogP4.56
Rot. Bonds3

About (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione

(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione (PubChem CID 10644179) has the molecular formula C27H21NO2 and a molecular weight of 391.47 g/mol. Its IUPAC name is (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione.

Molecular Properties

Compound Name(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
PubChem CID10644179
Molecular FormulaC27H21NO2
Molecular Weight391.47 g/mol
Exact Mass391.16
IUPAC Name(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
SMILESO=C1[C@@H]2[C@@H](c3ccccc3)[C@@H]3C=C[C@@]2(C(=O)N1Cc1ccccc1)c1ccccc13
InChIInChI=1S/C27H21NO2/c29-25-24-23(19-11-5-2-6-12-19)21-15-16-27(24,22-14-8-7-13-20(21)22)26(30)28(25)17-18-9-3-1-4-10-18/h1-16,21,23-24H,17H2/t21-,23+,24+,27-/m1/s1
InChIKeyQMFLBPKXLJEHEH-VHENIMGFSA-N
XLogP4.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione with MolForge

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Related Compounds

(1S,8R,10R)-12-benzyl-9,9-diphenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione
CID 10766670
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(5R,12S)-3-benzyl-3-azaheptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaene-2,4-dione
CID 11236643
17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2872928
(15S,19R)-17-benzyl-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1131185
(5S,6R)-3-[(4-chlorophenyl)methyl]-6-phenyl-3-azatricyclo[5.2.2.01,5]undeca-8,10-diene-2,4-dione
CID 102061857
1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione
CID 86616586
(15S,19R)-17-benzyl-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40558610
(3aR,4S,7S,7aR)-2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11890761
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione?
The IUPAC name of (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione (CID 10644179) is (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione.
What is the SMILES notation for (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione?
The canonical SMILES for (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione is O=C1[C@@H]2[C@@H](c3ccccc3)[C@@H]3C=C[C@@]2(C(=O)N1Cc1ccccc1)c1ccccc13.
What is the InChIKey of (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione?
The InChIKey is QMFLBPKXLJEHEH-VHENIMGFSA-N. The full InChI is InChI=1S/C27H21NO2/c29-25-24-23(19-11-5-2-6-12-19)21-15-16-27(24,22-14-8-7-13-20(21)22)26(30)28(25)17-18-9-3-1-4-10-18/h1-16,21,23-24H,17H2/t21-,23+,24+,27-/m1/s1.
What are the key properties of (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione?
(1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione has a molecular weight of 391.47 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10R)-12-benzyl-9-phenyl-12-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6,14-tetraene-11,13-dione is sourced from PubChem (CID 10644179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).