3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C15H23FN2O — CID 107475377

IUPAC3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCOc1cc2c(cc1F)NCC(CC(C)(C)C)CN2
InChIInChI=1S/C15H23FN2O/c1-15(2,3)7-10-8-17-12-5-11(16)14(19-4)6-13(12)18-9-10/h5-6,10,17-18H,7-9H2,1-4H3
InChIKeyTVAROODPJSBIOA-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.72
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 107475377) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID107475377
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCOc1cc2c(cc1F)NCC(CC(C)(C)C)CN2
InChIInChI=1S/C15H23FN2O/c1-15(2,3)7-10-8-17-12-5-11(16)14(19-4)6-13(12)18-9-10/h5-6,10,17-18H,7-9H2,1-4H3
InChIKeyTVAROODPJSBIOA-UHFFFAOYSA-N
XLogP3.72
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 83002643
ethane;6-fluoro-5-methoxy-2-methyl-2,3-dihydro-1H-indole
CID 145147315
6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinoxaline
CID 79014891
7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115443221
7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 114827363
1-tert-butyl-5-fluoro-2,4-dimethoxybenzene
CID 148903890
2-ethyl-6,7-difluoro-1,2,3,4-tetrahydroquinoxaline
CID 82156516
6-bromo-7-fluoro-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoxaline
CID 81082002
1-cyclobutyl-2-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 113490170
3-[(4-fluoro-5-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84789080
2-(5,6-dimethoxy-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylethanamine
CID 166138549
(3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol
CID 99981473

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 107475377) is 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is COc1cc2c(cc1F)NCC(CC(C)(C)C)CN2.
What is the InChIKey of 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is TVAROODPJSBIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-15(2,3)7-10-8-17-12-5-11(16)14(19-4)6-13(12)18-9-10/h5-6,10,17-18H,7-9H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 266.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 107475377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).