1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]

C17H26N2 — CID 79908018

IUPAC1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]
SMILESCC(C)CN1CC2(CCCC2)NCc2ccccc21
InChIInChI=1S/C17H26N2/c1-14(2)12-19-13-17(9-5-6-10-17)18-11-15-7-3-4-8-16(15)19/h3-4,7-8,14,18H,5-6,9-13H2,1-2H3
InChIKeyRAXMNWNAFJALKO-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.57
Rot. Bonds2

About 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]

1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane] (PubChem CID 79908018) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane].

Molecular Properties

Compound Name1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]
PubChem CID79908018
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]
SMILESCC(C)CN1CC2(CCCC2)NCc2ccccc21
InChIInChI=1S/C17H26N2/c1-14(2)12-19-13-17(9-5-6-10-17)18-11-15-7-3-4-8-16(15)19/h3-4,7-8,14,18H,5-6,9-13H2,1-2H3
InChIKeyRAXMNWNAFJALKO-UHFFFAOYSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]?
The IUPAC name of 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane] (CID 79908018) is 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane].
What is the SMILES notation for 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]?
The canonical SMILES for 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane] is CC(C)CN1CC2(CCCC2)NCc2ccccc21.
What is the InChIKey of 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]?
The InChIKey is RAXMNWNAFJALKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-14(2)12-19-13-17(9-5-6-10-17)18-11-15-7-3-4-8-16(15)19/h3-4,7-8,14,18H,5-6,9-13H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane]?
1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane] has a molecular weight of 258.41 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)spiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclopentane] is sourced from PubChem (CID 79908018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).