8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one

C11H12BrN3O — CID 115447279

IUPAC8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one
SMILESO=C1Nc2cc(Br)cnc2NCC12CCC2
InChIInChI=1S/C11H12BrN3O/c12-7-4-8-9(13-5-7)14-6-11(2-1-3-11)10(16)15-8/h4-5H,1-3,6H2,(H,13,14)(H,15,16)
InChIKeyVWNCQRHACAEUJJ-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.38
Rot. Bonds

About 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one

8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one (PubChem CID 115447279) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one
PubChem CID115447279
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one
SMILESO=C1Nc2cc(Br)cnc2NCC12CCC2
InChIInChI=1S/C11H12BrN3O/c12-7-4-8-9(13-5-7)14-6-11(2-1-3-11)10(16)15-8/h4-5H,1-3,6H2,(H,13,14)(H,15,16)
InChIKeyVWNCQRHACAEUJJ-UHFFFAOYSA-N
XLogP2.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one with MolForge

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Related Compounds

8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one
CID 113310330
5-bromospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]
CID 146536580
8-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopropane]-2-one
CID 115452149
7-bromospiro[1,4-dihydropyrido[2,3-b]pyrazine-3,4'-oxane]-2-one
CID 115293397
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
CID 113316845
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one
CID 115473961
CID 140659181
CID 140659181
spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
CID 113310926
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one
CID 115447268
7-bromo-3,3-dimethyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine
CID 59332894
12-bromo-7-methyl-5-oxa-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
CID 79302273
9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one
CID 115444966

Frequently Asked Questions

What is the IUPAC name of 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one?
The IUPAC name of 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one (CID 115447279) is 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one.
What is the SMILES notation for 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one?
The canonical SMILES for 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one is O=C1Nc2cc(Br)cnc2NCC12CCC2.
What is the InChIKey of 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one?
The InChIKey is VWNCQRHACAEUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-7-4-8-9(13-5-7)14-6-11(2-1-3-11)10(16)15-8/h4-5H,1-3,6H2,(H,13,14)(H,15,16).
What are the key properties of 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one?
8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one has a molecular weight of 282.14 g/mol, XLogP of 2.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one is sourced from PubChem (CID 115447279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).