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

C12H14BrN3O2 — CID 113310330

IUPAC8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one
SMILESO=C1Nc2cc(Br)cnc2NCC12CCOCC2
InChIInChI=1S/C12H14BrN3O2/c13-8-5-9-10(14-6-8)15-7-12(11(17)16-9)1-3-18-4-2-12/h5-6H,1-4,7H2,(H,14,15)(H,16,17)
InChIKeyWCVXJFJIGHHVOW-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.00
Rot. Bonds

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

8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one (PubChem CID 113310330) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one.

Molecular Properties

Compound Name8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one
PubChem CID113310330
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one
SMILESO=C1Nc2cc(Br)cnc2NCC12CCOCC2
InChIInChI=1S/C12H14BrN3O2/c13-8-5-9-10(14-6-8)15-7-12(11(17)16-9)1-3-18-4-2-12/h5-6H,1-4,7H2,(H,14,15)(H,16,17)
InChIKeyWCVXJFJIGHHVOW-UHFFFAOYSA-N
XLogP2.00
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one
CID 115447279
7-bromospiro[1,4-dihydropyrido[2,3-b]pyrazine-3,4'-oxane]-2-one
CID 115293397
8-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopropane]-2-one
CID 115452149
5-bromospiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclobutane]
CID 146536580
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
6-bromo-4-fluorospiro[1,2-dihydroindole-3,4'-oxane]
CID 156632845
CID 140659181
CID 140659181
7-bromo-3,3-dimethyl-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine
CID 59332894
7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 113310341
7-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
CID 115099014
8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one
CID 156500206
(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
CID 118087115

Frequently Asked Questions

What is the IUPAC name of 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one?
The IUPAC name of 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one (CID 113310330) is 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one.
What is the SMILES notation for 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one?
The canonical SMILES for 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one is O=C1Nc2cc(Br)cnc2NCC12CCOCC2.
What is the InChIKey of 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one?
The InChIKey is WCVXJFJIGHHVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-8-5-9-10(14-6-8)15-7-12(11(17)16-9)1-3-18-4-2-12/h5-6H,1-4,7H2,(H,14,15)(H,16,17).
What are the key properties of 8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one?
8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,4'-oxane]-2-one has a molecular weight of 312.17 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 4 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-3,4'-oxane]-2-one is sourced from PubChem (CID 113310330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).