spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride

C18H24ClN2- — CID 21240415

IUPACspiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride
SMILES[Cl-].c1ccc2c(c1)N=C1CCCCC1C1(CCCCC1)N2
InChIInChI=1S/C18H24N2.ClH/c1-6-12-18(13-7-1)14-8-2-3-9-15(14)19-16-10-4-5-11-17(16)20-18;/h4-5,10-11,14,20H,1-3,6-9,12-13H2;1H/p-1
InChIKeyTYKVZFCYYMNYPO-UHFFFAOYSA-M
MW303.86 g/mol
LogP2.08
Rot. Bonds

About spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride

spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride (PubChem CID 21240415) has the molecular formula C18H24ClN2- and a molecular weight of 303.86 g/mol. Its IUPAC name is spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride.

Molecular Properties

Compound Namespiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride
PubChem CID21240415
Molecular FormulaC18H24ClN2-
Molecular Weight303.86 g/mol
Exact Mass303.16
IUPAC Namespiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride
SMILES[Cl-].c1ccc2c(c1)N=C1CCCCC1C1(CCCCC1)N2
InChIInChI=1S/C18H24N2.ClH/c1-6-12-18(13-7-1)14-8-2-3-9-15(14)19-16-10-4-5-11-17(16)20-18;/h4-5,10-11,14,20H,1-3,6-9,12-13H2;1H/p-1
InChIKeyTYKVZFCYYMNYPO-UHFFFAOYSA-M
XLogP2.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride with MolForge

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Related Compounds

(3aR)-spiro[2,3,3a,5-tetrahydro-1H-cyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
CID 789310
7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine
CID 12823462
11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride
CID 136711480
5-(2-piperidin-1-ylethyl)spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
CID 13294620
1,2,3,4,9,9a-hexahydroacridin-9-amine
CID 169155475
2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide
CID 71418929
cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane
CID 102585015
1,3,9,9a-tetrahydrothieno[3,4-b]quinoxaline
CID 91371519
5-[2-(2-methylpiperidin-1-yl)ethyl]spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
CID 13294621
1-(1,2,3,4-tetrahydroquinolin-2-yl)cycloheptan-1-ol
CID 65042027
(5S,6S)-6-phenyl-1-azaspiro[4.5]decane
CID 97356341
2,2,4-triethyl-1,3-dihydro-1,5-benzodiazepine
CID 102146713

Frequently Asked Questions

What is the IUPAC name of spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride?
The IUPAC name of spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride (CID 21240415) is spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride.
What is the SMILES notation for spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride?
The canonical SMILES for spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride is [Cl-].c1ccc2c(c1)N=C1CCCCC1C1(CCCCC1)N2.
What is the InChIKey of spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride?
The InChIKey is TYKVZFCYYMNYPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N2.ClH/c1-6-12-18(13-7-1)14-8-2-3-9-15(14)19-16-10-4-5-11-17(16)20-18;/h4-5,10-11,14,20H,1-3,6-9,12-13H2;1H/p-1.
What are the key properties of spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride?
spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride has a molecular weight of 303.86 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride is sourced from PubChem (CID 21240415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).