[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

C25H18F2N2O7 — CID 91124860

IUPAC[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3c(NCN)cccc31)c1cc(F)c(OC(C)=O)cc1O2
InChIInChI=1S/C25H18F2N2O7/c1-11(30)33-21-8-19-14(6-16(21)26)25(13-4-3-5-18(29-10-28)23(13)24(32)36-25)15-7-17(27)22(34-12(2)31)9-20(15)35-19/h3-9,29H,10,28H2,1-2H3
InChIKeyPIMMNUQRFSJYPF-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.71
Rot. Bonds4

About [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (PubChem CID 91124860) has the molecular formula C25H18F2N2O7 and a molecular weight of 496.42 g/mol. Its IUPAC name is [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

Molecular Properties

Compound Name[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
PubChem CID91124860
Molecular FormulaC25H18F2N2O7
Molecular Weight496.42 g/mol
Exact Mass496.11
IUPAC Name[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3c(NCN)cccc31)c1cc(F)c(OC(C)=O)cc1O2
InChIInChI=1S/C25H18F2N2O7/c1-11(30)33-21-8-19-14(6-16(21)26)25(13-4-3-5-18(29-10-28)23(13)24(32)36-25)15-7-17(27)22(34-12(2)31)9-20(15)35-19/h3-9,29H,10,28H2,1-2H3
InChIKeyPIMMNUQRFSJYPF-UHFFFAOYSA-N
XLogP3.71
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The IUPAC name of [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CID 91124860) is [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.
What is the SMILES notation for [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The canonical SMILES for [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is CC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3c(NCN)cccc31)c1cc(F)c(OC(C)=O)cc1O2.
What is the InChIKey of [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The InChIKey is PIMMNUQRFSJYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O7/c1-11(30)33-21-8-19-14(6-16(21)26)25(13-4-3-5-18(29-10-28)23(13)24(32)36-25)15-7-17(27)22(34-12(2)31)9-20(15)35-19/h3-9,29H,10,28H2,1-2H3.
What are the key properties of [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate has a molecular weight of 496.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is sourced from PubChem (CID 91124860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).