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

C15H21N3O — CID 115444966

IUPAC9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one
SMILESCc1ccnc2c1NC(=O)C1(CCCCCC1)CN2
InChIInChI=1S/C15H21N3O/c1-11-6-9-16-13-12(11)18-14(19)15(10-17-13)7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3,(H,16,17)(H,18,19)
InChIKeySQWLZSKKLIQBPA-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.09
Rot. Bonds

About 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one

9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one (PubChem CID 115444966) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one.

Molecular Properties

Compound Name9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one
PubChem CID115444966
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one
SMILESCc1ccnc2c1NC(=O)C1(CCCCCC1)CN2
InChIInChI=1S/C15H21N3O/c1-11-6-9-16-13-12(11)18-14(19)15(10-17-13)7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3,(H,16,17)(H,18,19)
InChIKeySQWLZSKKLIQBPA-UHFFFAOYSA-N
XLogP3.09
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one with MolForge

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Related Compounds

6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115554290
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
CID 115554293
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one
CID 115473961
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
CID 113316845
4-methyl-5,6a,7,8,9,10,10a,11-octahydropyrido[2,3-b][1,4]benzodiazepin-6-one
CID 79293397
5,9-dimethylspiro[1,3-dihydropyrido[2,3-b][1,4]diazepine-4,1'-cyclohexane]-2-one
CID 79293759
7-chloro-6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-2-one
CID 112741175
spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
CID 113310926
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
4,9-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
CID 79293098
8-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopropane]-2-one
CID 115452149
6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
CID 82008505

Frequently Asked Questions

What is the IUPAC name of 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one?
The IUPAC name of 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one (CID 115444966) is 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one.
What is the SMILES notation for 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one?
The canonical SMILES for 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one is Cc1ccnc2c1NC(=O)C1(CCCCCC1)CN2.
What is the InChIKey of 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one?
The InChIKey is SQWLZSKKLIQBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-6-9-16-13-12(11)18-14(19)15(10-17-13)7-4-2-3-5-8-15/h6,9H,2-5,7-8,10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one?
9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one has a molecular weight of 259.35 g/mol, XLogP of 3.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylspiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cycloheptane]-2-one is sourced from PubChem (CID 115444966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).