cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C20H24F2N2O3 — CID 72857687

IUPACcyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cccc(OC(F)F)c1)C2
InChIInChI=1S/C20H24F2N2O3/c21-20(22)27-17-6-2-5-15(9-17)19(26)24-11-13-7-8-16(24)12-23(10-13)18(25)14-3-1-4-14/h2,5-6,9,13-14,16,20H,1,3-4,7-8,10-12H2/t13-,16+/m0/s1
InChIKeyJWRCEFMAHLNNFB-XJKSGUPXSA-N
MW378.42 g/mol
LogP3.15
Rot. Bonds4

About cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 72857687) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID72857687
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Namecyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cccc(OC(F)F)c1)C2
InChIInChI=1S/C20H24F2N2O3/c21-20(22)27-17-6-2-5-15(9-17)19(26)24-11-13-7-8-16(24)12-23(10-13)18(25)14-3-1-4-14/h2,5-6,9,13-14,16,20H,1,3-4,7-8,10-12H2/t13-,16+/m0/s1
InChIKeyJWRCEFMAHLNNFB-XJKSGUPXSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72921312
cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72871104
[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone
CID 45172491
(1S,5S)-6-[4-(difluoromethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133120286
[3-(difluoromethoxy)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 78783741
[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 80658459
[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133125485
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
methyl 1-[3-(difluoromethoxy)benzoyl]piperidine-2-carboxylate
CID 134039327
[2-(bromomethyl)azepan-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 116639325
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55241766

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 72857687) is cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cccc(OC(F)F)c1)C2.
What is the InChIKey of cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is JWRCEFMAHLNNFB-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H24F2N2O3/c21-20(22)27-17-6-2-5-15(9-17)19(26)24-11-13-7-8-16(24)12-23(10-13)18(25)14-3-1-4-14/h2,5-6,9,13-14,16,20H,1,3-4,7-8,10-12H2/t13-,16+/m0/s1.
What are the key properties of cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 378.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 72857687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).