11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

C19H14BrNO2 — CID 170059237

IUPAC11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESO=C1c2ccccc2-c2nccc3cc(OCCCBr)cc1c23
InChIInChI=1S/C19H14BrNO2/c20-7-3-9-23-13-10-12-6-8-21-18-14-4-1-2-5-15(14)19(22)16(11-13)17(12)18/h1-2,4-6,8,10-11H,3,7,9H2
InChIKeyBBUNXBIDRJAARA-UHFFFAOYSA-N
MW368.23 g/mol
LogP4.61
Rot. Bonds4

About 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (PubChem CID 170059237) has the molecular formula C19H14BrNO2 and a molecular weight of 368.23 g/mol. Its IUPAC name is 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.

Molecular Properties

Compound Name11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
PubChem CID170059237
Molecular FormulaC19H14BrNO2
Molecular Weight368.23 g/mol
Exact Mass367.02
IUPAC Name11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILESO=C1c2ccccc2-c2nccc3cc(OCCCBr)cc1c23
InChIInChI=1S/C19H14BrNO2/c20-7-3-9-23-13-10-12-6-8-21-18-14-4-1-2-5-15(14)19(22)16(11-13)17(12)18/h1-2,4-6,8,10-11H,3,7,9H2
InChIKeyBBUNXBIDRJAARA-UHFFFAOYSA-N
XLogP4.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The IUPAC name of 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one (CID 170059237) is 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one.
What is the SMILES notation for 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The canonical SMILES for 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is O=C1c2ccccc2-c2nccc3cc(OCCCBr)cc1c23.
What is the InChIKey of 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
The InChIKey is BBUNXBIDRJAARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO2/c20-7-3-9-23-13-10-12-6-8-21-18-14-4-1-2-5-15(14)19(22)16(11-13)17(12)18/h1-2,4-6,8,10-11H,3,7,9H2.
What are the key properties of 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one?
11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one has a molecular weight of 368.23 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-bromopropoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one is sourced from PubChem (CID 170059237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).