(4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C21H22ClFN2O2 — CID 98067118

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H22ClFN2O2/c1-27-20-11-19(24)18(22)10-17(20)21(26)25-15-6-7-16(25)9-13(8-15)12-2-4-14(23)5-3-12/h2-5,10-11,13,15-16H,6-9,24H2,1H3/t15-,16-/m0/s1
InChIKeyKRDILUFFWNMZAZ-HOTGVXAUSA-N
MW388.87 g/mol
LogP4.62
Rot. Bonds3

About (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 98067118) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID98067118
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C21H22ClFN2O2/c1-27-20-11-19(24)18(22)10-17(20)21(26)25-15-6-7-16(25)9-13(8-15)12-2-4-14(23)5-3-12/h2-5,10-11,13,15-16H,6-9,24H2,1H3/t15-,16-/m0/s1
InChIKeyKRDILUFFWNMZAZ-HOTGVXAUSA-N
XLogP4.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 75164100
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methoxy-3-methylphenyl)methanone
CID 77401889
(4-amino-5-chloro-2-methoxyphenyl)-(2-methyl-4-phenylpyrrolidin-1-yl)methanone
CID 119790959
(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98066971
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
3-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-methyl-1H-pyridin-2-one
CID 98067126
(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone
CID 119747137
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
(4,5-dichloro-1,2-thiazol-3-yl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98066978
[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 98067092
(4-amino-5-chloro-2-methoxyphenyl)-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 119797169
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 98067118) is (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1cc(N)c(Cl)cc1C(=O)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is KRDILUFFWNMZAZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-27-20-11-19(24)18(22)10-17(20)21(26)25-15-6-7-16(25)9-13(8-15)12-2-4-14(23)5-3-12/h2-5,10-11,13,15-16H,6-9,24H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 388.87 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 98067118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).