[4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate

C35H35FN3O7P — CID 126730981

IUPAC[4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate
SMILESCN(C)c1ccc2c(c1)Cc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCc3ccc(OP(=O)(O)O)c(CF)c3)ccc21
InChIInChI=1S/C35H35FN3O7P/c1-38(2)26-7-10-29-23(17-26)16-24-18-27(39(3)4)8-11-30(24)35(29)31-9-6-22(19-28(31)34(41)45-35)33(40)37-14-13-21-5-12-32(25(15-21)20-36)46-47(42,43)44/h5-12,15,17-19H,13-14,16,20H2,1-4H3,(H,37,40)(H2,42,43,44)
InChIKeyLPCWQUFBUWNNQE-UHFFFAOYSA-N
MW659.65 g/mol
LogP5.10
Rot. Bonds9

About [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate

[4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate (PubChem CID 126730981) has the molecular formula C35H35FN3O7P and a molecular weight of 659.65 g/mol. Its IUPAC name is [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate
PubChem CID126730981
Molecular FormulaC35H35FN3O7P
Molecular Weight659.65 g/mol
Exact Mass659.22
IUPAC Name[4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate
SMILESCN(C)c1ccc2c(c1)Cc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCc3ccc(OP(=O)(O)O)c(CF)c3)ccc21
InChIInChI=1S/C35H35FN3O7P/c1-38(2)26-7-10-29-23(17-26)16-24-18-27(39(3)4)8-11-30(24)35(29)31-9-6-22(19-28(31)34(41)45-35)33(40)37-14-13-21-5-12-32(25(15-21)20-36)46-47(42,43)44/h5-12,15,17-19H,13-14,16,20H2,1-4H3,(H,37,40)(H2,42,43,44)
InChIKeyLPCWQUFBUWNNQE-UHFFFAOYSA-N
XLogP5.10
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate with MolForge

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Related Compounds

S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate
CID 102353647
3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium
CID 140741619
3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 165403554
3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 154578233
4-(dimethylamino)-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]benzamide
CID 110795466
3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3Z,5E)-3-ethenyl-6-hydroxyhepta-3,5-dienyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 155467981
N-[2-(3,4-difluorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 110795396
3',6'-bis(dimethylamino)-N-[2-[2-[2-[2-[[1-(4-oxaldehydoylphenyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 162474958
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide
CID 139208903
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzamide
CID 16889405
3-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889424
3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 146240127

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate (CID 126730981) is [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate is CN(C)c1ccc2c(c1)Cc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)NCCc3ccc(OP(=O)(O)O)c(CF)c3)ccc21.
What is the InChIKey of [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate?
The InChIKey is LPCWQUFBUWNNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN3O7P/c1-38(2)26-7-10-29-23(17-26)16-24-18-27(39(3)4)8-11-30(24)35(29)31-9-6-22(19-28(31)34(41)45-35)33(40)37-14-13-21-5-12-32(25(15-21)20-36)46-47(42,43)44/h5-12,15,17-19H,13-14,16,20H2,1-4H3,(H,37,40)(H2,42,43,44).
What are the key properties of [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate?
[4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate has a molecular weight of 659.65 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2',7'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl]amino]ethyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 126730981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).