7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C15H12BrFN2O — CID 116739793

IUPAC7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESO=C1Nc2cc(F)c(Br)cc2NCC1c1ccccc1
InChIInChI=1S/C15H12BrFN2O/c16-11-6-13-14(7-12(11)17)19-15(20)10(8-18-13)9-4-2-1-3-5-9/h1-7,10,18H,8H2,(H,19,20)
InChIKeyHFAIBAZWMSPQCO-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.74
Rot. Bonds1

About 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 116739793) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID116739793
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESO=C1Nc2cc(F)c(Br)cc2NCC1c1ccccc1
InChIInChI=1S/C15H12BrFN2O/c16-11-6-13-14(7-12(11)17)19-15(20)10(8-18-13)9-4-2-1-3-5-9/h1-7,10,18H,8H2,(H,19,20)
InChIKeyHFAIBAZWMSPQCO-UHFFFAOYSA-N
XLogP3.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-7-fluoro-3-(2-phenylethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 114920979
7-bromo-6-fluoro-3-thiophen-2-yl-3,4-dihydro-1H-quinoxalin-2-one
CID 113278973
7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 79290408
6,7-difluoro-2-phenyl-1,2,3,4-tetrahydroquinoxaline
CID 82156513
6-bromo-5,7-difluoro-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 101479515
7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115429310
6-bromo-3-cyclohexyl-7-fluoro-3,4-dihydro-1H-quinoxalin-2-one
CID 116739803
3-bromo-2-fluoro-5,6a,7,8,9,10,10a,11-octahydrobenzo[b][1,4]benzodiazepin-6-one
CID 79295859
7-fluoro-6-methyl-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
CID 103594416
5-bromo-3-phenyl-2,3-dihydro-1H-indole
CID 177342618
7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115431525
7-bromo-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
CID 79290898

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 116739793) is 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is O=C1Nc2cc(F)c(Br)cc2NCC1c1ccccc1.
What is the InChIKey of 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is HFAIBAZWMSPQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-11-6-13-14(7-12(11)17)19-15(20)10(8-18-13)9-4-2-1-3-5-9/h1-7,10,18H,8H2,(H,19,20).
What are the key properties of 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 335.18 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 116739793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).