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

C12H14ClN3O — CID 113316845

IUPAC7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
SMILESO=C1Nc2ccc(Cl)nc2NCC12CCCC2
InChIInChI=1S/C12H14ClN3O/c13-9-4-3-8-10(16-9)14-7-12(11(17)15-8)5-1-2-6-12/h3-4H,1-2,5-7H2,(H,14,16)(H,15,17)
InChIKeyCTWMWMNDMQITIK-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.66
Rot. Bonds

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

7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one (PubChem CID 113316845) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
PubChem CID113316845
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
SMILESO=C1Nc2ccc(Cl)nc2NCC12CCCC2
InChIInChI=1S/C12H14ClN3O/c13-9-4-3-8-10(16-9)14-7-12(11(17)15-8)5-1-2-6-12/h3-4H,1-2,5-7H2,(H,14,16)(H,15,17)
InChIKeyCTWMWMNDMQITIK-UHFFFAOYSA-N
XLogP2.66
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.66
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'-cyclohexane]-2-one
CID 115473961
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
6-chloro-3,3-dimethyl-1,4-dihydropyrido[2,3-b]pyrazin-2-one
CID 19932785
spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
CID 113310926
7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 112741175
9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one
CID 115444966
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
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
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'-cyclopentane]-2-one?
The IUPAC name of 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one (CID 113316845) is 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one?
The canonical SMILES for 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one is O=C1Nc2ccc(Cl)nc2NCC12CCCC2.
What is the InChIKey of 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one?
The InChIKey is CTWMWMNDMQITIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-9-4-3-8-10(16-9)14-7-12(11(17)15-8)5-1-2-6-12/h3-4H,1-2,5-7H2,(H,14,16)(H,15,17).
What are the key properties of 7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one?
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one has a molecular weight of 251.72 g/mol, XLogP of 2.66, 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'-cyclopentane]-2-one is sourced from PubChem (CID 113316845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).