7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine

C16H25FN2 — CID 117016000

IUPAC7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine
SMILESCCCCCN1CC(C)(C)CNc2cc(F)ccc21
InChIInChI=1S/C16H25FN2/c1-4-5-6-9-19-12-16(2,3)11-18-14-10-13(17)7-8-15(14)19/h7-8,10,18H,4-6,9,11-12H2,1-3H3
InChIKeyWOEYXSONHXPMTQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.27
Rot. Bonds4

About 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine

7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine (PubChem CID 117016000) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine
PubChem CID117016000
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine
SMILESCCCCCN1CC(C)(C)CNc2cc(F)ccc21
InChIInChI=1S/C16H25FN2/c1-4-5-6-9-19-12-16(2,3)11-18-14-10-13(17)7-8-15(14)19/h7-8,10,18H,4-6,9,11-12H2,1-3H3
InChIKeyWOEYXSONHXPMTQ-UHFFFAOYSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-fluoro-2,2-dimethyl-3,4-dihydroquinoxalin-1-yl)ethanone
CID 82392206
7-chloro-3,3-dimethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzodiazepine
CID 117016007
7-fluoro-4-methyl-2,3-dihydro-1H-quinoxaline
CID 11961604
7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one
CID 117006831
7-fluoro-4-propan-2-ylspiro[1,2-dihydroquinoxaline-3,1'-cyclopentane]
CID 115097804
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
2,2-diethyl-4-pentyl-3H-1,4-benzoxazin-7-amine
CID 82162223
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine
CID 82162228
3-amino-5-fluoro-1-octyl-3H-indol-2-one
CID 43254783
5-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64851622
5-fluoro-1-heptylindole-2,3-dione
CID 43129613

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine (CID 117016000) is 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine is CCCCCN1CC(C)(C)CNc2cc(F)ccc21.
What is the InChIKey of 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine?
The InChIKey is WOEYXSONHXPMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2/c1-4-5-6-9-19-12-16(2,3)11-18-14-10-13(17)7-8-15(14)19/h7-8,10,18H,4-6,9,11-12H2,1-3H3.
What are the key properties of 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine?
7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine has a molecular weight of 264.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,3-dimethyl-1-pentyl-4,5-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 117016000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).