N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide

C23H25FN2O4 — CID 91924414

IUPACN-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
SMILESCOc1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)c1OC
InChIInChI=1S/C23H25FN2O4/c1-29-20-5-3-4-19(21(20)30-2)23(28)26-17-10-11-18(26)13-16(12-17)25-22(27)14-6-8-15(24)9-7-14/h3-9,16-18H,10-13H2,1-2H3,(H,25,27)/t16?,17-,18+
InChIKeyCEZBUVYKTGIJMF-AYHJJNSGSA-N
MW412.46 g/mol
LogP3.41
Rot. Bonds5

About N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide

N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide (PubChem CID 91924414) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
PubChem CID91924414
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC NameN-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
SMILESCOc1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)c1OC
InChIInChI=1S/C23H25FN2O4/c1-29-20-5-3-4-19(21(20)30-2)23(28)26-17-10-11-18(26)13-16(12-17)25-22(27)14-6-8-15(24)9-7-14/h3-9,16-18H,10-13H2,1-2H3,(H,25,27)/t16?,17-,18+
InChIKeyCEZBUVYKTGIJMF-AYHJJNSGSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610369
2,3-dimethoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 13053662
N-[(1R,5S)-8-(3,4,5-trimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912344
N-[(1S,5R)-8-(3-fluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912326
3-methoxy-2-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 18988176
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
N-[(1R,5S)-8-(1-ethylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 91912186
4-fluoro-N-[(1R,5S)-8-[3-(4-methoxyphenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 91912162
N-[2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200156
N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912256
3-[(4-fluorobenzoyl)amino]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610191
(2,3-dimethoxyphenyl)-(4-fluorophenyl)methanone
CID 105078663

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide (CID 91924414) is N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide is COc1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)c1OC.
What is the InChIKey of N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The InChIKey is CEZBUVYKTGIJMF-AYHJJNSGSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-29-20-5-3-4-19(21(20)30-2)23(28)26-17-10-11-18(26)13-16(12-17)25-22(27)14-6-8-15(24)9-7-14/h3-9,16-18H,10-13H2,1-2H3,(H,25,27)/t16?,17-,18+.
What are the key properties of N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide has a molecular weight of 412.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 91924414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).