3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C16H16N2O3 — CID 65365179

IUPAC3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccoc1C(=O)N1Cc2ccccc2NC(=O)C1C
InChIInChI=1S/C16H16N2O3/c1-10-7-8-21-14(10)16(20)18-9-12-5-3-4-6-13(12)17-15(19)11(18)2/h3-8,11H,9H2,1-2H3,(H,17,19)
InChIKeyOVGBWIUDIOQPIH-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.57
Rot. Bonds1

About 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365179) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365179
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccoc1C(=O)N1Cc2ccccc2NC(=O)C1C
InChIInChI=1S/C16H16N2O3/c1-10-7-8-21-14(10)16(20)18-9-12-5-3-4-6-13(12)17-15(19)11(18)2/h3-8,11H,9H2,1-2H3,(H,17,19)
InChIKeyOVGBWIUDIOQPIH-UHFFFAOYSA-N
XLogP2.57
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365179) is 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccoc1C(=O)N1Cc2ccccc2NC(=O)C1C.
What is the InChIKey of 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is OVGBWIUDIOQPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-7-8-21-14(10)16(20)18-9-12-5-3-4-6-13(12)17-15(19)11(18)2/h3-8,11H,9H2,1-2H3,(H,17,19).
What are the key properties of 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 284.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).