7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide

C25H25F2N5O4 — CID 164885975

IUPAC7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1
InChIInChI=1S/C25H25F2N5O4/c1-3-31(4-2)18-7-5-16-9-19(24(34)36-22(16)11-18)23(33)29-12-25(35,13-32-15-28-14-30-32)20-8-6-17(26)10-21(20)27/h5-11,14-15,35H,3-4,12-13H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyQYBYHULZZSKXIJ-VWLOTQADSA-N
MW497.50 g/mol
LogP2.83
Rot. Bonds9

About 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide

7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide (PubChem CID 164885975) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide
PubChem CID164885975
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Name7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)NC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1
InChIInChI=1S/C25H25F2N5O4/c1-3-31(4-2)18-7-5-16-9-19(24(34)36-22(16)11-18)23(33)29-12-25(35,13-32-15-28-14-30-32)20-8-6-17(26)10-21(20)27/h5-11,14-15,35H,3-4,12-13H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyQYBYHULZZSKXIJ-VWLOTQADSA-N
XLogP2.83
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide (CID 164885975) is 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)NC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide?
The InChIKey is QYBYHULZZSKXIJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-3-31(4-2)18-7-5-16-9-19(24(34)36-22(16)11-18)23(33)29-12-25(35,13-32-15-28-14-30-32)20-8-6-17(26)10-21(20)27/h5-11,14-15,35H,3-4,12-13H2,1-2H3,(H,29,33)/t25-/m0/s1.
What are the key properties of 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide?
7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide has a molecular weight of 497.50 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 164885975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).