8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine

C11H12BrFN2O — CID 116739917

IUPAC8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine
SMILESFc1cc2c(cc1Br)NC1COCC1CN2
InChIInChI=1S/C11H12BrFN2O/c12-7-1-10-9(2-8(7)13)14-3-6-4-16-5-11(6)15-10/h1-2,6,11,14-15H,3-5H2
InChIKeyNLOFOBDWUMCWLI-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.44
Rot. Bonds

About 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine

8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine (PubChem CID 116739917) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine
PubChem CID116739917
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine
SMILESFc1cc2c(cc1Br)NC1COCC1CN2
InChIInChI=1S/C11H12BrFN2O/c12-7-1-10-9(2-8(7)13)14-3-6-4-16-5-11(6)15-10/h1-2,6,11,14-15H,3-5H2
InChIKeyNLOFOBDWUMCWLI-UHFFFAOYSA-N
XLogP2.44
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine with MolForge

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Related Compounds

6-bromo-7-fluoro-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoxaline
CID 81082002
7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline
CID 116739867
3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one
CID 79295859
2-ethyl-6,7-difluoro-1,2,3,4-tetrahydroquinoxaline
CID 82156516
7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 116739793
6-bromo-3-cyclohexyl-7-fluoro-3,4-dihydro-1H-quinoxalin-2-one
CID 116739803
7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 79290408
8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 105357403
6-bromo-7-fluorospiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclopentane]
CID 116739882
7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 116739886
7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115429310
methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 126662488

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine (CID 116739917) is 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine is Fc1cc2c(cc1Br)NC1COCC1CN2.
What is the InChIKey of 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine?
The InChIKey is NLOFOBDWUMCWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c12-7-1-10-9(2-8(7)13)14-3-6-4-16-5-11(6)15-10/h1-2,6,11,14-15H,3-5H2.
What are the key properties of 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine?
8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine has a molecular weight of 287.13 g/mol, XLogP of 2.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 116739917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).