spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one

C14H19N3O — CID 113310926

IUPACspiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
SMILESO=C1Nc2cnccc2NCC12CCCCCC2
InChIInChI=1S/C14H19N3O/c18-13-14(6-3-1-2-4-7-14)10-16-11-5-8-15-9-12(11)17-13/h5,8-9,16H,1-4,6-7,10H2,(H,17,18)
InChIKeyCPRIHHIDIRPHAV-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.79
Rot. Bonds

About spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one

spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one (PubChem CID 113310926) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one.

Molecular Properties

Compound Namespiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
PubChem CID113310926
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Namespiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
SMILESO=C1Nc2cnccc2NCC12CCCCCC2
InChIInChI=1S/C14H19N3O/c18-13-14(6-3-1-2-4-7-14)10-16-11-5-8-15-9-12(11)17-13/h5,8-9,16H,1-4,6-7,10H2,(H,17,18)
InChIKeyCPRIHHIDIRPHAV-UHFFFAOYSA-N
XLogP2.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-difluoro-2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepin-4-one
CID 130600772
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
spiro[1H-pyrrolo[2,3-c]pyridine-3,1'-cyclopentane]-2-one
CID 90103164
spiro[1,2,4,5-tetrahydropyrido[3,4-b][1,4]diazepine-3,1'-cyclobutane]
CID 115447300
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one
CID 115473961
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115554290
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115437242
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
CID 113316845
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
CID 115554293
1'-methylspiro[1,4-dihydro-1,6-naphthyridine-3,4'-azepane]-2-one
CID 143217136
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452160

Frequently Asked Questions

What is the IUPAC name of spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one?
The IUPAC name of spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one (CID 113310926) is spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one.
What is the SMILES notation for spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one?
The canonical SMILES for spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one is O=C1Nc2cnccc2NCC12CCCCCC2.
What is the InChIKey of spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one?
The InChIKey is CPRIHHIDIRPHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c18-13-14(6-3-1-2-4-7-14)10-16-11-5-8-15-9-12(11)17-13/h5,8-9,16H,1-4,6-7,10H2,(H,17,18).
What are the key properties of spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one?
spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one has a molecular weight of 245.33 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one is sourced from PubChem (CID 113310926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).