7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]

C12H15ClN2 — CID 115447294

IUPAC7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
SMILESClc1ccc2c(c1)NCC1(CCC1)CN2
InChIInChI=1S/C12H15ClN2/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8H2
InChIKeyZTMURSFYIWEEHS-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.35
Rot. Bonds

About 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]

7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] (PubChem CID 115447294) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane].

Molecular Properties

Compound Name7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
PubChem CID115447294
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
SMILESClc1ccc2c(c1)NCC1(CCC1)CN2
InChIInChI=1S/C12H15ClN2/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8H2
InChIKeyZTMURSFYIWEEHS-UHFFFAOYSA-N
XLogP3.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] with MolForge

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Related Compounds

7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452175
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447307
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
CID 115099979
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452160
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452187
spiro[1,2,4,5-tetrahydropyrido[3,4-b][1,4]diazepine-3,1'-cyclobutane]
CID 115447300
6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434710
7-chlorospiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]
CID 115097844
7-chlorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopropane]
CID 131001610
6-chlorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]
CID 115097033

Frequently Asked Questions

What is the IUPAC name of 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]?
The IUPAC name of 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] (CID 115447294) is 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane].
What is the SMILES notation for 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]?
The canonical SMILES for 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] is Clc1ccc2c(c1)NCC1(CCC1)CN2.
What is the InChIKey of 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]?
The InChIKey is ZTMURSFYIWEEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8H2.
What are the key properties of 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]?
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] has a molecular weight of 222.72 g/mol, XLogP of 3.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane] is sourced from PubChem (CID 115447294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).