7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one

C15H19ClN2O — CID 115444956

IUPAC7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
SMILESO=C1Nc2cc(Cl)ccc2NCC12CCCCCC2
InChIInChI=1S/C15H19ClN2O/c16-11-5-6-12-13(9-11)18-14(19)15(10-17-12)7-3-1-2-4-8-15/h5-6,9,17H,1-4,7-8,10H2,(H,18,19)
InChIKeyBEVIVGRDUAEOJU-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.04
Rot. Bonds

About 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one

7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one (PubChem CID 115444956) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one.

Molecular Properties

Compound Name7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
PubChem CID115444956
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
SMILESO=C1Nc2cc(Cl)ccc2NCC12CCCCCC2
InChIInChI=1S/C15H19ClN2O/c16-11-5-6-12-13(9-11)18-14(19)15(10-17-12)7-3-1-2-4-8-15/h5-6,9,17H,1-4,7-8,10H2,(H,18,19)
InChIKeyBEVIVGRDUAEOJU-UHFFFAOYSA-N
XLogP4.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452160
7-chlorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 79295398
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115437242
spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
CID 113310926
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclohexane]-2-one
CID 115473961
8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
CID 115099852
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146
7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115099890
7-chlorospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclopentane]-2-one
CID 113316845
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one
CID 115447268

Frequently Asked Questions

What is the IUPAC name of 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one?
The IUPAC name of 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one (CID 115444956) is 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one.
What is the SMILES notation for 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one?
The canonical SMILES for 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one is O=C1Nc2cc(Cl)ccc2NCC12CCCCCC2.
What is the InChIKey of 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one?
The InChIKey is BEVIVGRDUAEOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-11-5-6-12-13(9-11)18-14(19)15(10-17-12)7-3-1-2-4-8-15/h5-6,9,17H,1-4,7-8,10H2,(H,18,19).
What are the key properties of 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one?
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one has a molecular weight of 278.78 g/mol, XLogP of 4.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one is sourced from PubChem (CID 115444956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).