[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone

C20H26ClFN2O2 — CID 133126999

IUPAC[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC[C@@]2(O)CCN(Cc3cc(F)ccc3Cl)C[C@H]2C1
InChIInChI=1S/C20H26ClFN2O2/c21-18-5-4-17(22)10-15(18)11-23-8-6-20(26)7-9-24(13-16(20)12-23)19(25)14-2-1-3-14/h4-5,10,14,16,26H,1-3,6-9,11-13H2/t16-,20-/m0/s1
InChIKeyKVJKKGUZFLXKHI-JXFKEZNVSA-N
MW380.89 g/mol
LogP3.06
Rot. Bonds3

About [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone

[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone (PubChem CID 133126999) has the molecular formula C20H26ClFN2O2 and a molecular weight of 380.89 g/mol. Its IUPAC name is [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
PubChem CID133126999
Molecular FormulaC20H26ClFN2O2
Molecular Weight380.89 g/mol
Exact Mass380.17
IUPAC Name[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC[C@@]2(O)CCN(Cc3cc(F)ccc3Cl)C[C@H]2C1
InChIInChI=1S/C20H26ClFN2O2/c21-18-5-4-17(22)10-15(18)11-23-8-6-20(26)7-9-24(13-16(20)12-23)19(25)14-2-1-3-14/h4-5,10,14,16,26H,1-3,6-9,11-13H2/t16-,20-/m0/s1
InChIKeyKVJKKGUZFLXKHI-JXFKEZNVSA-N
XLogP3.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone with MolForge

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Related Compounds

[(4aR,8aR)-4a-hydroxy-7-[(2,4,5-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72837710
[(4aR,8aR)-7-[(2,3-difluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72853574
[(4aS,8aS)-4a-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133134930
[(4aR,8aR)-4a-hydroxy-7-[(3-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72899974
[(4aR,8aR)-7-(furan-2-ylmethyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72912623
methyl (3S)-1-[(2-chloro-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 102609431
2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 99826521
(3aR,6aR)-5-[(2-chloro-5-fluorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896381
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-4-fluorobenzonitrile
CID 81107909
[(4aS,8aS)-7-(4-chloro-1-methylpyrrole-2-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72928905
[(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72908835
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone?
The IUPAC name of [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone (CID 133126999) is [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CC[C@@]2(O)CCN(Cc3cc(F)ccc3Cl)C[C@H]2C1.
What is the InChIKey of [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone?
The InChIKey is KVJKKGUZFLXKHI-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H26ClFN2O2/c21-18-5-4-17(22)10-15(18)11-23-8-6-20(26)7-9-24(13-16(20)12-23)19(25)14-2-1-3-14/h4-5,10,14,16,26H,1-3,6-9,11-13H2/t16-,20-/m0/s1.
What are the key properties of [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone?
[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone has a molecular weight of 380.89 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone is sourced from PubChem (CID 133126999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).