3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one

C8H7F2N3O — CID 130600772

IUPAC3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one
SMILESO=C1Nc2cnccc2NCC1(F)F
InChIInChI=1S/C8H7F2N3O/c9-8(10)4-12-5-1-2-11-3-6(5)13-7(8)14/h1-3,12H,4H2,(H,13,14)
InChIKeyZIKIYOSTVKSCTP-UHFFFAOYSA-N
MW199.16 g/mol
LogP1.08
Rot. Bonds

About 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one

3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one (PubChem CID 130600772) has the molecular formula C8H7F2N3O and a molecular weight of 199.16 g/mol. Its IUPAC name is 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one.

Molecular Properties

Compound Name3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one
PubChem CID130600772
Molecular FormulaC8H7F2N3O
Molecular Weight199.16 g/mol
Exact Mass199.06
IUPAC Name3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one
SMILESO=C1Nc2cnccc2NCC1(F)F
InChIInChI=1S/C8H7F2N3O/c9-8(10)4-12-5-1-2-11-3-6(5)13-7(8)14/h1-3,12H,4H2,(H,13,14)
InChIKeyZIKIYOSTVKSCTP-UHFFFAOYSA-N
XLogP1.08
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
CID 113310926
3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene
CID 139787035
spiro[1,2,4,5-tetrahydropyrido[3,4-b][1,4]diazepine-3,1'-cyclobutane]
CID 115447300
spiro[1H-pyrrolo[2,3-c]pyridine-3,1'-cyclopentane]-2-one
CID 90103164
spiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1',2-dione
CID 54763378
1,4-dihydro-1,6-naphthyridine-2,3-dione
CID 58564732
3-amino-3-methyl-1H-pyrrolo[2,3-c]pyridin-2-one
CID 163274537
3,4-dihydro-1H-1,6-naphthyridin-2-one
CID 18952402
CID 101446584
CID 101446584
1'-tert-butylspiro[1H-pyrrolo[2,3-c]pyridine-3,4'-piperidine]-2-one
CID 59825913
1'-tert-butylspiro[1H-pyrrolo[3,2-c]pyridine-3,4'-piperidine]-2-one
CID 59825910
ethane;3-methyl-1,4-dihydropyrido[3,4-d]pyrimidin-2-one
CID 143776228

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one?
The IUPAC name of 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one (CID 130600772) is 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one.
What is the SMILES notation for 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one?
The canonical SMILES for 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one is O=C1Nc2cnccc2NCC1(F)F.
What is the InChIKey of 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one?
The InChIKey is ZIKIYOSTVKSCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3O/c9-8(10)4-12-5-1-2-11-3-6(5)13-7(8)14/h1-3,12H,4H2,(H,13,14).
What are the key properties of 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one?
3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one has a molecular weight of 199.16 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one is sourced from PubChem (CID 130600772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).