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MFCD07791560 molecular structure
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4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

ChemBase ID: 50438
Molecular Formular: C12H15FN2O
Molecular Mass: 222.2587032
Monoisotopic Mass: 222.11684133
SMILES and InChIs

SMILES:
N1(C(=O)CCNCC1)Cc1cc(F)ccc1
Canonical SMILES:
Fc1cccc(c1)CN1CCNCCC1=O
InChI:
InChI=1S/C12H15FN2O/c13-11-3-1-2-10(8-11)9-15-7-6-14-5-4-12(15)16/h1-3,8,14H,4-7,9H2
InChIKey:
HCGHYJUSFLXCJH-UHFFFAOYSA-N

Cite this record

CBID:50438 http://www.chembase.cn/molecule-50438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
IUPAC Traditional name
4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
Synonyms
4-(3-Fluorobenzyl)-1,4-diazepan-5-one
MDL Number
MFCD07791560
PubChem SID
162055201
PubChem CID
6500439

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053949 external link Add to cart Please log in.
Data Source Data ID
PubChem 6500439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 23.046637 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) -1.6972091  LogD (pH = 7.4) 0.034915853 
Log P 0.8581772  Molar Refractivity 59.953 cm3

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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