(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide

C24H28Cl2N2O — CID 159280136

IUPAC(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cl)c(Cl)c1.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C16H21N.C8H7Cl2NO/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-11-8(12)5-2-3-6(9)7(10)4-5/h1-2,5-6,14-15,17H,3-4,7-11H2;2-4H,1H3,(H,11,12)/t14-,15+,16-;/m0./s1
InChIKeyKYUQCUZSSYXKLI-CLUYDPBTSA-N
MW431.41 g/mol
LogP5.39
Rot. Bonds1

About (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide (PubChem CID 159280136) has the molecular formula C24H28Cl2N2O and a molecular weight of 431.41 g/mol. Its IUPAC name is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide.

Molecular Properties

Compound Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide
PubChem CID159280136
Molecular FormulaC24H28Cl2N2O
Molecular Weight431.41 g/mol
Exact Mass430.16
IUPAC Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cl)c(Cl)c1.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C16H21N.C8H7Cl2NO/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-11-8(12)5-2-3-6(9)7(10)4-5/h1-2,5-6,14-15,17H,3-4,7-11H2;2-4H,1H3,(H,11,12)/t14-,15+,16-;/m0./s1
InChIKeyKYUQCUZSSYXKLI-CLUYDPBTSA-N
XLogP5.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide
CID 162031949
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide
CID 157253048
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;pyridine
CID 174749562
(1S,9S)-N'-acetyl-N-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbohydrazide
CID 122507838
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
CID 67127311
(1R,9R,10R)-N-benzyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 123485564
bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate
CID 67519493
[1-[[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] hydrogen carbonate
CID 89422521

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide?
The IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide (CID 159280136) is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide.
What is the SMILES notation for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide?
The canonical SMILES for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide is CNC(=O)c1ccc(Cl)c(Cl)c1.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13.
What is the InChIKey of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide?
The InChIKey is KYUQCUZSSYXKLI-CLUYDPBTSA-N. The full InChI is InChI=1S/C16H21N.C8H7Cl2NO/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;1-11-8(12)5-2-3-6(9)7(10)4-5/h1-2,5-6,14-15,17H,3-4,7-11H2;2-4H,1H3,(H,11,12)/t14-,15+,16-;/m0./s1.
What are the key properties of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide?
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide has a molecular weight of 431.41 g/mol, XLogP of 5.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide is sourced from PubChem (CID 159280136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).