benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C26H25FN2O3 — CID 171948674

IUPACbenzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cc2cccnc2cc1F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C26H25FN2O3/c27-23-15-24-18(8-5-11-28-24)14-22(23)25(30)19-12-20-9-4-10-21(13-19)29(20)26(31)32-16-17-6-2-1-3-7-17/h1-3,5-8,11,14-15,19-21H,4,9-10,12-13,16H2
InChIKeyILVWBYJEURCEFW-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.53
Rot. Bonds4

About benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948674) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948674
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Namebenzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cc2cccnc2cc1F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C26H25FN2O3/c27-23-15-24-18(8-5-11-28-24)14-22(23)25(30)19-12-20-9-4-10-21(13-19)29(20)26(31)32-16-17-6-2-1-3-7-17/h1-3,5-8,11,14-15,19-21H,4,9-10,12-13,16H2
InChIKeyILVWBYJEURCEFW-UHFFFAOYSA-N
XLogP5.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948663
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-(4-fluoronaphthalene-1-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949024
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-[4-(cyanomethyl)-2-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940012
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947733
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877
benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949624
benzyl 3-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948674) is benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1cc2cccnc2cc1F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ILVWBYJEURCEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c27-23-15-24-18(8-5-11-28-24)14-22(23)25(30)19-12-20-9-4-10-21(13-19)29(20)26(31)32-16-17-6-2-1-3-7-17/h1-3,5-8,11,14-15,19-21H,4,9-10,12-13,16H2.
What are the key properties of benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).