(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C22H24FN3O2 — CID 98110463

IUPAC(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESO=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C22H24FN3O2/c23-16-8-4-9-17(12-16)25-22(28)26-19-10-5-11-20(26)14-18(13-19)24-21(27)15-6-2-1-3-7-15/h1-4,6-9,12,18-20H,5,10-11,13-14H2,(H,24,27)(H,25,28)/t19-,20-/m0/s1
InChIKeyFLWNNCHEZSNOBO-PMACEKPBSA-N
MW381.45 g/mol
LogP4.17
Rot. Bonds3

About (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 98110463) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID98110463
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESO=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C22H24FN3O2/c23-16-8-4-9-17(12-16)25-22(28)26-19-10-5-11-20(26)14-18(13-19)24-21(27)15-6-2-1-3-7-15/h1-4,6-9,12,18-20H,5,10-11,13-14H2,(H,24,27)(H,25,28)/t19-,20-/m0/s1
InChIKeyFLWNNCHEZSNOBO-PMACEKPBSA-N
XLogP4.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-3-[(4-fluorobenzoyl)amino]-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403583
(1R,5R)-3-benzamido-N-(3-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403530
(1S,5R)-3-(cyclopropanecarbonylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 11902412
(1S,5S)-3-benzamido-N-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403544
(1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110472
(1S,5R)-3-[(3-methoxybenzoyl)amino]-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467241
3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218272
N-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-fluorobenzamide
CID 50903491
3-fluoro-N-[(1S,5R)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 11902418
3-benzamido-N-(2-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218255
(1S,5S)-N-(4-fluorophenyl)-3-[(2-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110480
(1R,5R)-N-(2-fluorophenyl)-3-[(4-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110456

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 98110463) is (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1cccc(F)c1)c1ccccc1.
What is the InChIKey of (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is FLWNNCHEZSNOBO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24FN3O2/c23-16-8-4-9-17(12-16)25-22(28)26-19-10-5-11-20(26)14-18(13-19)24-21(27)15-6-2-1-3-7-15/h1-4,6-9,12,18-20H,5,10-11,13-14H2,(H,24,27)(H,25,28)/t19-,20-/m0/s1.
What are the key properties of (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 98110463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).