(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

C21H27FN4O — CID 97205848

IUPAC(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCN(C)[C@H](C(=O)N1CCCN(Cc2cccnc2)CC1)c1cccc(F)c1
InChIInChI=1S/C21H27FN4O/c1-24(2)20(18-7-3-8-19(22)14-18)21(27)26-11-5-10-25(12-13-26)16-17-6-4-9-23-15-17/h3-4,6-9,14-15,20H,5,10-13,16H2,1-2H3/t20-/m0/s1
InChIKeyICGIODYKQOGESP-FQEVSTJZSA-N
MW370.47 g/mol
LogP2.56
Rot. Bonds5

About (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 97205848) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID97205848
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCN(C)[C@H](C(=O)N1CCCN(Cc2cccnc2)CC1)c1cccc(F)c1
InChIInChI=1S/C21H27FN4O/c1-24(2)20(18-7-3-8-19(22)14-18)21(27)26-11-5-10-25(12-13-26)16-17-6-4-9-23-15-17/h3-4,6-9,14-15,20H,5,10-13,16H2,1-2H3/t20-/m0/s1
InChIKeyICGIODYKQOGESP-FQEVSTJZSA-N
XLogP2.56
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-2-pyridin-3-ylethanone
CID 110753929
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97202274
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
2-(dimethylamino)-1-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethanone
CID 110753896
2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 72933969
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95892145
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 91836246
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 97153883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 97205848) is (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is CN(C)[C@H](C(=O)N1CCCN(Cc2cccnc2)CC1)c1cccc(F)c1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ICGIODYKQOGESP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-24(2)20(18-7-3-8-19(22)14-18)21(27)26-11-5-10-25(12-13-26)16-17-6-4-9-23-15-17/h3-4,6-9,14-15,20H,5,10-13,16H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 370.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97205848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).