[4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate

C28H22FN3O3 — CID 123544291

IUPAC[4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate
SMILES[H]/N=C(\N)OC=C1c2cc(-c3cncc(C#CC)c3)ccc2Oc2c(F)cc(C#CC(C)(C)O)cc21
InChIInChI=1S/C28H22FN3O3/c1-4-5-18-10-20(15-32-14-18)19-6-7-25-21(13-19)23(16-34-27(30)31)22-11-17(8-9-28(2,3)33)12-24(29)26(22)35-25/h6-7,10-16,33H,1-3H3,(H3,30,31)
InChIKeyRNDRXPOGFPBJLU-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.79
Rot. Bonds2

About [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate

[4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate (PubChem CID 123544291) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate.

Molecular Properties

Compound Name[4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate
PubChem CID123544291
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name[4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate
SMILES[H]/N=C(\N)OC=C1c2cc(-c3cncc(C#CC)c3)ccc2Oc2c(F)cc(C#CC(C)(C)O)cc21
InChIInChI=1S/C28H22FN3O3/c1-4-5-18-10-20(15-32-14-18)19-6-7-25-21(13-19)23(16-34-27(30)31)22-11-17(8-9-28(2,3)33)12-24(29)26(22)35-25/h6-7,10-16,33H,1-3H3,(H3,30,31)
InChIKeyRNDRXPOGFPBJLU-UHFFFAOYSA-N
XLogP4.79
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate?
The IUPAC name of [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate (CID 123544291) is [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate.
What is the SMILES notation for [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate?
The canonical SMILES for [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate is [H]/N=C(\N)OC=C1c2cc(-c3cncc(C#CC)c3)ccc2Oc2c(F)cc(C#CC(C)(C)O)cc21.
What is the InChIKey of [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate?
The InChIKey is RNDRXPOGFPBJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-4-5-18-10-20(15-32-14-18)19-6-7-25-21(13-19)23(16-34-27(30)31)22-11-17(8-9-28(2,3)33)12-24(29)26(22)35-25/h6-7,10-16,33H,1-3H3,(H3,30,31).
What are the key properties of [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate?
[4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate has a molecular weight of 467.50 g/mol, XLogP of 4.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-hydroxy-3-methylbut-1-ynyl)-7-(5-prop-1-ynyl-3-pyridinyl)xanthen-9-ylidene]methyl carbamimidate is sourced from PubChem (CID 123544291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).