7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one

C21H21FN4O2 — CID 122688076

IUPAC7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Nc3cc4c(cc3F)ncn4CCC3CC3)ccc21
InChIInChI=1S/C21H21FN4O2/c1-25-18-5-4-14(8-20(18)28-11-21(25)27)24-16-10-19-17(9-15(16)22)23-12-26(19)7-6-13-2-3-13/h4-5,8-10,12-13,24H,2-3,6-7,11H2,1H3
InChIKeyVZJUFVMZIIUVRD-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.07
Rot. Bonds5

About 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one

7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 122688076) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID122688076
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Nc3cc4c(cc3F)ncn4CCC3CC3)ccc21
InChIInChI=1S/C21H21FN4O2/c1-25-18-5-4-14(8-20(18)28-11-21(25)27)24-16-10-19-17(9-15(16)22)23-12-26(19)7-6-13-2-3-13/h4-5,8-10,12-13,24H,2-3,6-7,11H2,1H3
InChIKeyVZJUFVMZIIUVRD-UHFFFAOYSA-N
XLogP4.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one (CID 122688076) is 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(Nc3cc4c(cc3F)ncn4CCC3CC3)ccc21.
What is the InChIKey of 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is VZJUFVMZIIUVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-25-18-5-4-14(8-20(18)28-11-21(25)27)24-16-10-19-17(9-15(16)22)23-12-26(19)7-6-13-2-3-13/h4-5,8-10,12-13,24H,2-3,6-7,11H2,1H3.
What are the key properties of 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 380.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2-cyclopropylethyl)-6-fluorobenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 122688076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).