(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride

C20H31ClFNO3 — CID 158438374

IUPAC(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
SMILESCC(C)CO[C@@H]1[C@@H](Cc2ccc(F)cc2)CCC[C@H](N)C(=O)O[C@H]1C.Cl
InChIInChI=1S/C20H30FNO3.ClH/c1-13(2)12-24-19-14(3)25-20(23)18(22)6-4-5-16(19)11-15-7-9-17(21)10-8-15;/h7-10,13-14,16,18-19H,4-6,11-12,22H2,1-3H3;1H/t14-,16+,18-,19-;/m0./s1
InChIKeyBEBSCFFSDXBFKW-FXUFIQRXSA-N
MW387.92 g/mol
LogP3.89
Rot. Bonds5

About (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride

(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride (PubChem CID 158438374) has the molecular formula C20H31ClFNO3 and a molecular weight of 387.92 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
PubChem CID158438374
Molecular FormulaC20H31ClFNO3
Molecular Weight387.92 g/mol
Exact Mass387.20
IUPAC Name(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
SMILESCC(C)CO[C@@H]1[C@@H](Cc2ccc(F)cc2)CCC[C@H](N)C(=O)O[C@H]1C.Cl
InChIInChI=1S/C20H30FNO3.ClH/c1-13(2)12-24-19-14(3)25-20(23)18(22)6-4-5-16(19)11-15-7-9-17(21)10-8-15;/h7-10,13-14,16,18-19H,4-6,11-12,22H2,1-3H3;1H/t14-,16+,18-,19-;/m0./s1
InChIKeyBEBSCFFSDXBFKW-FXUFIQRXSA-N
XLogP3.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride 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

[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 123704153
(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride
CID 162316815
(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162332009
tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
CID 123666110
(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
CID 118199400
[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride
CID 162265349
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
CID 90259253
(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 159184045
(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
CID 161128024
cis-(1R,2S)-2-[(4-fluorophenyl)methyl]cyclopentan-1-amine
CID 92754817
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
3-amino-7-[[3-[[3-amino-8-[(4-methylphenyl)methyl]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-9-methyl-8-pentoxy-1,5-dioxonan-2-one
CID 123261899

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride?
The IUPAC name of (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride (CID 158438374) is (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride is CC(C)CO[C@@H]1[C@@H](Cc2ccc(F)cc2)CCC[C@H](N)C(=O)O[C@H]1C.Cl.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride?
The InChIKey is BEBSCFFSDXBFKW-FXUFIQRXSA-N. The full InChI is InChI=1S/C20H30FNO3.ClH/c1-13(2)12-24-19-14(3)25-20(23)18(22)6-4-5-16(19)11-15-7-9-17(21)10-8-15;/h7-10,13-14,16,18-19H,4-6,11-12,22H2,1-3H3;1H/t14-,16+,18-,19-;/m0./s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride?
(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride has a molecular weight of 387.92 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride is sourced from PubChem (CID 158438374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).