(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide

C22H30FN3O2 — CID 1467264

IUPAC(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESO=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C22H30FN3O2/c23-16-11-9-15(10-12-16)21(27)24-18-13-19-7-4-8-20(14-18)26(19)22(28)25-17-5-2-1-3-6-17/h9-12,17-20H,1-8,13-14H2,(H,24,27)(H,25,28)/t19-,20-/m0/s1
InChIKeyKKNWITJNLWIOQD-PMACEKPBSA-N
MW387.50 g/mol
LogP3.98
Rot. Bonds3

About (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide

(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 1467264) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID1467264
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESO=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C22H30FN3O2/c23-16-11-9-15(10-12-16)21(27)24-18-13-19-7-4-8-20(14-18)26(19)22(28)25-17-5-2-1-3-6-17/h9-12,17-20H,1-8,13-14H2,(H,24,27)(H,25,28)/t19-,20-/m0/s1
InChIKeyKKNWITJNLWIOQD-PMACEKPBSA-N
XLogP3.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide with MolForge

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Related Compounds

(1S,5R)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467265
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218272
(1R,5R)-3-[(4-fluorobenzoyl)amino]-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403583
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304
(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 51686409
(1R,5R)-3-acetamido-N-cyclohexyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467257
3-[(4-fluorobenzoyl)amino]-N-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610431
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110463
3-acetamido-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218280
(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)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 1467264) is (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide is O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is KKNWITJNLWIOQD-PMACEKPBSA-N. The full InChI is InChI=1S/C22H30FN3O2/c23-16-11-9-15(10-12-16)21(27)24-18-13-19-7-4-8-20(14-18)26(19)22(28)25-17-5-2-1-3-6-17/h9-12,17-20H,1-8,13-14H2,(H,24,27)(H,25,28)/t19-,20-/m0/s1.
What are the key properties of (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 387.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 1467264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).