7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one

C13H16ClN3O — CID 115473961

IUPAC7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one
SMILESO=C1Nc2ccc(Cl)nc2NCC12CCCCC2
InChIInChI=1S/C13H16ClN3O/c14-10-5-4-9-11(17-10)15-8-13(12(18)16-9)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,15,17)(H,16,18)
InChIKeyYYFAXFRUJOPANX-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.05
Rot. Bonds

About 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one

7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one (PubChem CID 115473961) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one
PubChem CID115473961
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one
SMILESO=C1Nc2ccc(Cl)nc2NCC12CCCCC2
InChIInChI=1S/C13H16ClN3O/c14-10-5-4-9-11(17-10)15-8-13(12(18)16-9)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,15,17)(H,16,18)
InChIKeyYYFAXFRUJOPANX-UHFFFAOYSA-N
XLogP3.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
CID 113316845
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
CID 113310926
9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one
CID 115444966
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
CID 115554293
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115554290
6-chloro-3,3-dimethyl-1,4-dihydropyrido[2,3-b]pyrazin-2-one
CID 19932785
7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 112741175
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452160
7-chloro-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine
CID 145087238
6-chloro-4'-methylspiro[1,4-dihydropyrido[2,3-b]pyrazine-3,1'-cyclohexane]-2-one
CID 113316813
8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one
CID 115447279

Frequently Asked Questions

What is the IUPAC name of 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one?
The IUPAC name of 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one (CID 115473961) is 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one.
What is the SMILES notation for 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one?
The canonical SMILES for 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one is O=C1Nc2ccc(Cl)nc2NCC12CCCCC2.
What is the InChIKey of 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one?
The InChIKey is YYFAXFRUJOPANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c14-10-5-4-9-11(17-10)15-8-13(12(18)16-9)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,15,17)(H,16,18).
What are the key properties of 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one?
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one has a molecular weight of 265.74 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 115473961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).