1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea

C20H21FN4O2 — CID 3058266

IUPAC1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C20H21FN4O2/c1-4-24(2)20(27)23-13-9-10-17-15(11-13)19(22-12-18(26)25(17)3)14-7-5-6-8-16(14)21/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyZTNMKTUKMYJGBM-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.12
Rot. Bonds3

About 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea

1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea (PubChem CID 3058266) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea.

Molecular Properties

Compound Name1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea
PubChem CID3058266
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C20H21FN4O2/c1-4-24(2)20(27)23-13-9-10-17-15(11-13)19(22-12-18(26)25(17)3)14-7-5-6-8-16(14)21/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyZTNMKTUKMYJGBM-UHFFFAOYSA-N
XLogP3.12
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea?
The IUPAC name of 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea (CID 3058266) is 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea.
What is the SMILES notation for 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea?
The canonical SMILES for 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea is CCN(C)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C.
What is the InChIKey of 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea?
The InChIKey is ZTNMKTUKMYJGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-4-24(2)20(27)23-13-9-10-17-15(11-13)19(22-12-18(26)25(17)3)14-7-5-6-8-16(14)21/h5-11H,4,12H2,1-3H3,(H,23,27).
What are the key properties of 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea?
1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea has a molecular weight of 368.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1-methylurea is sourced from PubChem (CID 3058266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).