1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H18N2O — CID 63101230

IUPAC1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccc(CN2CCNCc3ccccc32)o1
InChIInChI=1S/C15H18N2O/c1-12-6-7-14(18-12)11-17-9-8-16-10-13-4-2-3-5-15(13)17/h2-7,16H,8-11H2,1H3
InChIKeyGUNQBKVRWGNRPJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.70
Rot. Bonds2

About 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63101230) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63101230
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccc(CN2CCNCc3ccccc32)o1
InChIInChI=1S/C15H18N2O/c1-12-6-7-14(18-12)11-17-9-8-16-10-13-4-2-3-5-15(13)17/h2-7,16H,8-11H2,1H3
InChIKeyGUNQBKVRWGNRPJ-UHFFFAOYSA-N
XLogP2.70
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63101230) is 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1ccc(CN2CCNCc3ccccc32)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is GUNQBKVRWGNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-12-6-7-14(18-12)11-17-9-8-16-10-13-4-2-3-5-15(13)17/h2-7,16H,8-11H2,1H3.
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 242.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63101230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).