(1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C20H21FN2O2 — CID 42236740

IUPAC(1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(C)cc1N1C(=O)[C@@H]2C[C@H]1CN2Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2/c1-13-3-8-19(25-2)17(9-13)23-16-10-18(20(23)24)22(12-16)11-14-4-6-15(21)7-5-14/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyZPHHDJCAVFTFHC-WMZOPIPTSA-N
MW340.40 g/mol
LogP3.13
Rot. Bonds4

About (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42236740) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42236740
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(C)cc1N1C(=O)[C@@H]2C[C@H]1CN2Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2/c1-13-3-8-19(25-2)17(9-13)23-16-10-18(20(23)24)22(12-16)11-14-4-6-15(21)7-5-14/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyZPHHDJCAVFTFHC-WMZOPIPTSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,3-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42424323
(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(8-methoxyquinolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42361443
(3R)-1-(2-methoxy-5-methylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93292204
(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26279249
4-[(4-fluorophenyl)methyl]-1-(2-methoxyphenyl)-3-methylpiperazin-2-one
CID 24719502
(1S,4S)-2-(2-fluorophenyl)-5-[(2-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26342631
(1S,4S)-2-(2-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42472124
(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 118755423
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975802
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
(1S,4S)-2-(1,3-benzodioxol-5-yl)-5-[(4-methylsulfanylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 26352626
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2-piperidin-1-ylphenoxy)ethanone
CID 69296935

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42236740) is (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(C)cc1N1C(=O)[C@@H]2C[C@H]1CN2Cc1ccc(F)cc1.
What is the InChIKey of (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZPHHDJCAVFTFHC-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-13-3-8-19(25-2)17(9-13)23-16-10-18(20(23)24)22(12-16)11-14-4-6-15(21)7-5-14/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 340.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42236740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).