[(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite

C23H24FN5O4 — CID 178115052

IUPAC[(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
SMILES[H]/N=C/C=C(/Oc1ccc2c(/C(N)=N/OF)c(C)oc2c1)c1[nH]cc(C(=O)N2CC[C@H]2C)c1C
InChIInChI=1S/C23H24FN5O4/c1-12-7-9-29(12)23(30)17-11-27-21(13(17)2)18(6-8-25)32-15-4-5-16-19(10-15)31-14(3)20(16)22(26)28-33-24/h4-6,8,10-12,25,27H,7,9H2,1-3H3,(H2,26,28)/b18-6+,25-8+/t12-/m1/s1
InChIKeyUYFKIBZQBWZIMB-JEAWRBFESA-N
MW453.47 g/mol
LogP4.20
Rot. Bonds7

About [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite

[(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite (PubChem CID 178115052) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite.

Molecular Properties

Compound Name[(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
PubChem CID178115052
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name[(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
SMILES[H]/N=C/C=C(/Oc1ccc2c(/C(N)=N/OF)c(C)oc2c1)c1[nH]cc(C(=O)N2CC[C@H]2C)c1C
InChIInChI=1S/C23H24FN5O4/c1-12-7-9-29(12)23(30)17-11-27-21(13(17)2)18(6-8-25)32-15-4-5-16-19(10-15)31-14(3)20(16)22(26)28-33-24/h4-6,8,10-12,25,27H,7,9H2,1-3H3,(H2,26,28)/b18-6+,25-8+/t12-/m1/s1
InChIKeyUYFKIBZQBWZIMB-JEAWRBFESA-N
XLogP4.20
TPSA129.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite?
The IUPAC name of [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite (CID 178115052) is [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite.
What is the SMILES notation for [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite?
The canonical SMILES for [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite is [H]/N=C/C=C(/Oc1ccc2c(/C(N)=N/OF)c(C)oc2c1)c1[nH]cc(C(=O)N2CC[C@H]2C)c1C.
What is the InChIKey of [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite?
The InChIKey is UYFKIBZQBWZIMB-JEAWRBFESA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-12-7-9-29(12)23(30)17-11-27-21(13(17)2)18(6-8-25)32-15-4-5-16-19(10-15)31-14(3)20(16)22(26)28-33-24/h4-6,8,10-12,25,27H,7,9H2,1-3H3,(H2,26,28)/b18-6+,25-8+/t12-/m1/s1.
What are the key properties of [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite?
[(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite has a molecular weight of 453.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite is sourced from PubChem (CID 178115052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).