17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C19H25Cl2NO — CID 89079346

IUPAC17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESClCCCOc1ccc2c(c1)C13CCCCC1C(C2)N(Cl)CC3
InChIInChI=1S/C19H25Cl2NO/c20-9-3-11-23-15-6-5-14-12-18-16-4-1-2-7-19(16,17(14)13-15)8-10-22(18)21/h5-6,13,16,18H,1-4,7-12H2
InChIKeyHPZNTHWQJCGMHY-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.91
Rot. Bonds4

About 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 89079346) has the molecular formula C19H25Cl2NO and a molecular weight of 354.32 g/mol. Its IUPAC name is 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID89079346
Molecular FormulaC19H25Cl2NO
Molecular Weight354.32 g/mol
Exact Mass353.13
IUPAC Name17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESClCCCOc1ccc2c(c1)C13CCCCC1C(C2)N(Cl)CC3
InChIInChI=1S/C19H25Cl2NO/c20-9-3-11-23-15-6-5-14-12-18-16-4-1-2-7-19(16,17(14)13-15)8-10-22(18)21/h5-6,13,16,18H,1-4,7-12H2
InChIKeyHPZNTHWQJCGMHY-UHFFFAOYSA-N
XLogP4.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 89079346) is 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is ClCCCOc1ccc2c(c1)C13CCCCC1C(C2)N(Cl)CC3.
What is the InChIKey of 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is HPZNTHWQJCGMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2NO/c20-9-3-11-23-15-6-5-14-12-18-16-4-1-2-7-19(16,17(14)13-15)8-10-22(18)21/h5-6,13,16,18H,1-4,7-12H2.
What are the key properties of 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 354.32 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 89079346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).