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

C16H16N2O3 — CID 65365276

IUPAC4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cc(C(=O)N2CC(=O)Nc3ccccc3C2)c(C)o1
InChIInChI=1S/C16H16N2O3/c1-10-7-13(11(2)21-10)16(20)18-8-12-5-3-4-6-14(12)17-15(19)9-18/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyNERUYLYLVXHLDU-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.49
Rot. Bonds1

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

4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365276) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365276
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cc(C(=O)N2CC(=O)Nc3ccccc3C2)c(C)o1
InChIInChI=1S/C16H16N2O3/c1-10-7-13(11(2)21-10)16(20)18-8-12-5-3-4-6-14(12)17-15(19)9-18/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyNERUYLYLVXHLDU-UHFFFAOYSA-N
XLogP2.49
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365276) is 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1cc(C(=O)N2CC(=O)Nc3ccccc3C2)c(C)o1.
What is the InChIKey of 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is NERUYLYLVXHLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-7-13(11(2)21-10)16(20)18-8-12-5-3-4-6-14(12)17-15(19)9-18/h3-7H,8-9H2,1-2H3,(H,17,19).
What are the key properties of 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 284.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylfuran-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).