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

C18H17FN4O2 — CID 3058264

IUPAC1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C18H17FN4O2/c1-20-18(25)22-11-7-8-15-13(9-11)17(21-10-16(24)23(15)2)12-5-3-4-6-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22,25)
InChIKeyKCWABEDMTARXGL-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.39
Rot. Bonds2

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

1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea (PubChem CID 3058264) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea
PubChem CID3058264
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C18H17FN4O2/c1-20-18(25)22-11-7-8-15-13(9-11)17(21-10-16(24)23(15)2)12-5-3-4-6-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22,25)
InChIKeyKCWABEDMTARXGL-UHFFFAOYSA-N
XLogP2.39
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea (CID 3058264) is 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea?
The InChIKey is KCWABEDMTARXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-20-18(25)22-11-7-8-15-13(9-11)17(21-10-16(24)23(15)2)12-5-3-4-6-14(12)19/h3-9H,10H2,1-2H3,(H2,20,22,25).
What are the key properties of 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea?
1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea has a molecular weight of 340.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-methylurea is sourced from PubChem (CID 3058264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).