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

C24H28Cl2N2O — CID 162031949

IUPAC(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide
SMILESNC(=O)Cc1ccc(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;9-6-2-1-5(3-7(6)10)4-8(11)12/h1-2,5-6,14-15,17H,3-4,7-11H2;1-3H,4H2,(H2,11,12)/t14-,15+,16-;/m0./s1
InChIKeyYWDHUGBOGDYHIA-CLUYDPBTSA-N
MW431.41 g/mol
LogP5.05
Rot. Bonds2

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

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide (PubChem CID 162031949) 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;2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide
PubChem CID162031949
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;2-(3,4-dichlorophenyl)acetamide
SMILESNC(=O)Cc1ccc(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;9-6-2-1-5(3-7(6)10)4-8(11)12/h1-2,5-6,14-15,17H,3-4,7-11H2;1-3H,4H2,(H2,11,12)/t14-,15+,16-;/m0./s1
InChIKeyYWDHUGBOGDYHIA-CLUYDPBTSA-N
XLogP5.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.05
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;3,4-dichloro-N-methylbenzamide
CID 159280136
(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;prop-2-enamide
CID 157253048
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-2,4,6-triene;hydrate;hydrochloride
CID 141299651
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;pyridine
CID 174749562
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran
CID 69251527
(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
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229

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;2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide (CID 162031949) is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide is NC(=O)Cc1ccc(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;2-(3,4-dichlorophenyl)acetamide?
The InChIKey is YWDHUGBOGDYHIA-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;9-6-2-1-5(3-7(6)10)4-8(11)12/h1-2,5-6,14-15,17H,3-4,7-11H2;1-3H,4H2,(H2,11,12)/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;2-(3,4-dichlorophenyl)acetamide?
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide has a molecular weight of 431.41 g/mol, XLogP of 5.05, 2 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;2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 162031949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).