6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide

C25H26F2N4O4 — CID 23533308

IUPAC6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
SMILESCN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)oc23)CC1
InChIInChI=1S/C25H26F2N4O4/c1-29-4-6-30(7-5-29)21-13-16(26)12-18-22(32)15-23(35-24(18)21)25(33)28-17-2-3-20(19(27)14-17)31-8-10-34-11-9-31/h2-3,12-15H,4-11H2,1H3,(H,28,33)
InChIKeyUNNMVNFLYJIILF-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.91
Rot. Bonds4

About 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide

6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide (PubChem CID 23533308) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
PubChem CID23533308
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
SMILESCN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)oc23)CC1
InChIInChI=1S/C25H26F2N4O4/c1-29-4-6-30(7-5-29)21-13-16(26)12-18-22(32)15-23(35-24(18)21)25(33)28-17-2-3-20(19(27)14-17)31-8-10-34-11-9-31/h2-3,12-15H,4-11H2,1H3,(H,28,33)
InChIKeyUNNMVNFLYJIILF-UHFFFAOYSA-N
XLogP2.91
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide?
The IUPAC name of 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide (CID 23533308) is 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide is CN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)oc23)CC1.
What is the InChIKey of 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide?
The InChIKey is UNNMVNFLYJIILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c1-29-4-6-30(7-5-29)21-13-16(26)12-18-22(32)15-23(35-24(18)21)25(33)28-17-2-3-20(19(27)14-17)31-8-10-34-11-9-31/h2-3,12-15H,4-11H2,1H3,(H,28,33).
What are the key properties of 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide?
6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(3-fluoro-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 23533308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).