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

C13H17ClN2 — CID 115434699

IUPAC7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
SMILESClc1ccc2c(c1)NCC1(CCCC1)CN2
InChIInChI=1S/C13H17ClN2/c14-10-3-4-11-12(7-10)16-9-13(8-15-11)5-1-2-6-13/h3-4,7,15-16H,1-2,5-6,8-9H2
InChIKeyKXWWZZZSQNXGSJ-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.74
Rot. Bonds

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

7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] (PubChem CID 115434699) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane].

Molecular Properties

Compound Name7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
PubChem CID115434699
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
SMILESClc1ccc2c(c1)NCC1(CCCC1)CN2
InChIInChI=1S/C13H17ClN2/c14-10-3-4-11-12(7-10)16-9-13(8-15-11)5-1-2-6-13/h3-4,7,15-16H,1-2,5-6,8-9H2
InChIKeyKXWWZZZSQNXGSJ-UHFFFAOYSA-N
XLogP3.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
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
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434710
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
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
spiro[1,2,4,5-tetrahydropyrido[3,4-b][1,4]diazepine-3,1'-cyclobutane]
CID 115447300
8-methoxyspiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclopentane]
CID 115099661

Frequently Asked Questions

What is the IUPAC name of 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]?
The IUPAC name of 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] (CID 115434699) is 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane].
What is the SMILES notation for 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]?
The canonical SMILES for 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] is Clc1ccc2c(c1)NCC1(CCCC1)CN2.
What is the InChIKey of 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]?
The InChIKey is KXWWZZZSQNXGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c14-10-3-4-11-12(7-10)16-9-13(8-15-11)5-1-2-6-13/h3-4,7,15-16H,1-2,5-6,8-9H2.
What are the key properties of 7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]?
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane] has a molecular weight of 236.75 g/mol, XLogP of 3.74, 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'-cyclopentane] is sourced from PubChem (CID 115434699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).