6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one

C14H18N2O2 — CID 113393579

IUPAC6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
SMILESCC(C)Oc1cccc2c1NC(=O)C1(CC1)CN2
InChIInChI=1S/C14H18N2O2/c1-9(2)18-11-5-3-4-10-12(11)16-13(17)14(6-7-14)8-15-10/h3-5,9,15H,6-8H2,1-2H3,(H,16,17)
InChIKeyFGSLYEQLXMDQDO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.62
Rot. Bonds2

About 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one

6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one (PubChem CID 113393579) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
PubChem CID113393579
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
SMILESCC(C)Oc1cccc2c1NC(=O)C1(CC1)CN2
InChIInChI=1S/C14H18N2O2/c1-9(2)18-11-5-3-4-10-12(11)16-13(17)14(6-7-14)8-15-10/h3-5,9,15H,6-8H2,1-2H3,(H,16,17)
InChIKeyFGSLYEQLXMDQDO-UHFFFAOYSA-N
XLogP2.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The IUPAC name of 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one (CID 113393579) is 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one.
What is the SMILES notation for 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The canonical SMILES for 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one is CC(C)Oc1cccc2c1NC(=O)C1(CC1)CN2.
What is the InChIKey of 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The InChIKey is FGSLYEQLXMDQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(2)18-11-5-3-4-10-12(11)16-13(17)14(6-7-14)8-15-10/h3-5,9,15H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one is sourced from PubChem (CID 113393579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).