-
12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol
-
ChemBase ID:
167847
-
Molecular Formular:
C18H13ClFN3O2
-
Molecular Mass:
357.7661232
-
Monoisotopic Mass:
357.06803257
-
SMILES and InChIs
SMILES:
c1(c(cccc1)F)C1=NC(c2n(c3c1cc(cc3)Cl)c(nc2)CO)O
Canonical SMILES:
OCc1ncc2n1c1ccc(cc1C(=NC2O)c1ccccc1F)Cl
InChI:
InChI=1S/C18H13ClFN3O2/c19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-18(25)15-8-21-16(9-24)23(14)15/h1-8,18,24-25H,9H2
InChIKey:
OJDUJEPGFILARE-UHFFFAOYSA-N
-
Cite this record
CBID:167847 http://www.chembase.cn/molecule-167847.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol
|
|
|
IUPAC Traditional name
|
12-chloro-9-(2-fluorophenyl)-3-(hydroxymethyl)-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol
|
|
|
Synonyms
|
8-Chloro-6-(2-fluorophenyl)-4-hydroxy-4H-imidazo[1,5-a][1,4]benzodiazepine-1-methanol
|
Ro 22-0284
|
1',4-Dihydroxy Midazolam
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.468583
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.019703
|
LogD (pH = 7.4)
|
2.0729344
|
Log P
|
2.0737
|
Molar Refractivity
|
102.1618 cm3
|
Polarizability
|
35.28941 Å3
|
Polar Surface Area
|
70.64 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Soucek, P., et al.: Xenobiotica, 22, 83 (1992)
- • Ghosal, A., et al.: Drug Metab. Dispos., 24, 940 (1992)
- • Kobayashi, K., et al.: Biochem. Pharmacol., 63, 889 (1992)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent