benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H23FN2O3 — CID 171948663

IUPACbenzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1cc2cccnc2cc1F)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H23FN2O3/c26-22-14-23-17(7-4-10-27-23)13-21(22)24(29)18-11-19-8-9-20(12-18)28(19)25(30)31-15-16-5-2-1-3-6-16/h1-7,10,13-14,18-20H,8-9,11-12,15H2
InChIKeyHMUODYGCKALTGE-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.14
Rot. Bonds4

About benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171948663) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171948663
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Namebenzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1cc2cccnc2cc1F)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H23FN2O3/c26-22-14-23-17(7-4-10-27-23)13-21(22)24(29)18-11-19-8-9-20(12-18)28(19)25(30)31-15-16-5-2-1-3-6-16/h1-7,10,13-14,18-20H,8-9,11-12,15H2
InChIKeyHMUODYGCKALTGE-UHFFFAOYSA-N
XLogP5.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(7-fluoroquinoline-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948674
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
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-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940450
benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945240

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171948663) is benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(c1cc2cccnc2cc1F)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HMUODYGCKALTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c26-22-14-23-17(7-4-10-27-23)13-21(22)24(29)18-11-19-8-9-20(12-18)28(19)25(30)31-15-16-5-2-1-3-6-16/h1-7,10,13-14,18-20H,8-9,11-12,15H2.
What are the key properties of benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(7-fluoroquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 5.14, 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)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171948663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).