(5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione

C16H15Cl2NO2 — CID 11878188

IUPAC(5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
SMILESC[C@@]12CCC[C@@H]3C(=O)C(Cl)(Cl)C(=O)N(c4ccccc41)[C@@H]32
InChIInChI=1S/C16H15Cl2NO2/c1-15-8-4-5-9-12(15)19(11-7-3-2-6-10(11)15)14(21)16(17,18)13(9)20/h2-3,6-7,9,12H,4-5,8H2,1H3/t9-,12-,15+/m0/s1
InChIKeyJPYUXOAHWUWNMR-ONENECBXSA-N
MW324.21 g/mol
LogP3.22
Rot. Bonds

About (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione

(5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione (PubChem CID 11878188) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione.

Molecular Properties

Compound Name(5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
PubChem CID11878188
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name(5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
SMILESC[C@@]12CCC[C@@H]3C(=O)C(Cl)(Cl)C(=O)N(c4ccccc41)[C@@H]32
InChIInChI=1S/C16H15Cl2NO2/c1-15-8-4-5-9-12(15)19(11-7-3-2-6-10(11)15)14(21)16(17,18)13(9)20/h2-3,6-7,9,12H,4-5,8H2,1H3/t9-,12-,15+/m0/s1
InChIKeyJPYUXOAHWUWNMR-ONENECBXSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione with MolForge

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Related Compounds

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1-cyclohexyl-3,3-difluoroindol-2-one
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(1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one
CID 10665348
2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 145314644
(3aR,8bR)-8b-methyl-4-phenyl-2,3a-dihydro-1H-furo[2,3-b]indole
CID 6542885
(4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl)-tert-butyl-dimethylsilane
CID 162980446
(3R)-3-ethyl-3-methyl-1-piperidin-4-ylindol-2-one
CID 86334658
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CID 13000841
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
8b-methyl-2,3,4,4a-tetrahydro-1H-biphenylene
CID 54289417
3-(cyclohexylmethyl)-1,3-dimethylindol-2-one
CID 102226125

Frequently Asked Questions

What is the IUPAC name of (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione?
The IUPAC name of (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione (CID 11878188) is (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione.
What is the SMILES notation for (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione?
The canonical SMILES for (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione is C[C@@]12CCC[C@@H]3C(=O)C(Cl)(Cl)C(=O)N(c4ccccc41)[C@@H]32.
What is the InChIKey of (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione?
The InChIKey is JPYUXOAHWUWNMR-ONENECBXSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-15-8-4-5-9-12(15)19(11-7-3-2-6-10(11)15)14(21)16(17,18)13(9)20/h2-3,6-7,9,12H,4-5,8H2,1H3/t9-,12-,15+/m0/s1.
What are the key properties of (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione?
(5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione has a molecular weight of 324.21 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,16S)-3,3-dichloro-9-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione is sourced from PubChem (CID 11878188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).