1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one

C21H18N2O2 — CID 66486461

IUPAC1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one
SMILESCc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC(c1ccco1)=N2
InChIInChI=1S/C21H18N2O2/c1-15-9-10-17-19(12-15)23(14-16-6-3-2-4-7-16)21(24)13-18(22-17)20-8-5-11-25-20/h2-12H,13-14H2,1H3
InChIKeyYQDFUZDGVYGMKM-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.65
Rot. Bonds3

About 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one

1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one (PubChem CID 66486461) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one
PubChem CID66486461
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one
SMILESCc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC(c1ccco1)=N2
InChIInChI=1S/C21H18N2O2/c1-15-9-10-17-19(12-15)23(14-16-6-3-2-4-7-16)21(24)13-18(22-17)20-8-5-11-25-20/h2-12H,13-14H2,1H3
InChIKeyYQDFUZDGVYGMKM-UHFFFAOYSA-N
XLogP4.65
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one (CID 66486461) is 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one is Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC(c1ccco1)=N2.
What is the InChIKey of 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one?
The InChIKey is YQDFUZDGVYGMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-15-9-10-17-19(12-15)23(14-16-6-3-2-4-7-16)21(24)13-18(22-17)20-8-5-11-25-20/h2-12H,13-14H2,1H3.
What are the key properties of 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one?
1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one has a molecular weight of 330.39 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(furan-2-yl)-8-methyl-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 66486461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).