7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one

C20H20N4O3 — CID 118278454

IUPAC7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Nc3cc4c(cc3O)ncn4CC3CC3)ccc21
InChIInChI=1S/C20H20N4O3/c1-23-16-5-4-13(6-19(16)27-10-20(23)26)22-15-7-17-14(8-18(15)25)21-11-24(17)9-12-2-3-12/h4-8,11-12,22,25H,2-3,9-10H2,1H3
InChIKeyHXANXBJBOWRJBY-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.25
Rot. Bonds4

About 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one

7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 118278454) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID118278454
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Nc3cc4c(cc3O)ncn4CC3CC3)ccc21
InChIInChI=1S/C20H20N4O3/c1-23-16-5-4-13(6-19(16)27-10-20(23)26)22-15-7-17-14(8-18(15)25)21-11-24(17)9-12-2-3-12/h4-8,11-12,22,25H,2-3,9-10H2,1H3
InChIKeyHXANXBJBOWRJBY-UHFFFAOYSA-N
XLogP3.25
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one (CID 118278454) is 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(Nc3cc4c(cc3O)ncn4CC3CC3)ccc21.
What is the InChIKey of 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is HXANXBJBOWRJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-23-16-5-4-13(6-19(16)27-10-20(23)26)22-15-7-17-14(8-18(15)25)21-11-24(17)9-12-2-3-12/h4-8,11-12,22,25H,2-3,9-10H2,1H3.
What are the key properties of 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one?
7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 364.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(cyclopropylmethyl)-6-hydroxybenzimidazol-5-yl]amino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 118278454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).