N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide

C23H26F2N4O3 — CID 167806101

IUPACN-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NC2COc3c(F)cc(F)cc3C2)ccc1N1CCN(C)CC1
InChIInChI=1S/C23H26F2N4O3/c1-14-9-17(3-4-20(14)29-7-5-28(2)6-8-29)26-22(30)23(31)27-18-11-15-10-16(24)12-19(25)21(15)32-13-18/h3-4,9-10,12,18H,5-8,11,13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyLMXBEVZNQJWXRY-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.08
Rot. Bonds3

About N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide

N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide (PubChem CID 167806101) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide
PubChem CID167806101
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC NameN-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NC2COc3c(F)cc(F)cc3C2)ccc1N1CCN(C)CC1
InChIInChI=1S/C23H26F2N4O3/c1-14-9-17(3-4-20(14)29-7-5-28(2)6-8-29)26-22(30)23(31)27-18-11-15-10-16(24)12-19(25)21(15)32-13-18/h3-4,9-10,12,18H,5-8,11,13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyLMXBEVZNQJWXRY-UHFFFAOYSA-N
XLogP2.08
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The IUPAC name of N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide (CID 167806101) is N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The canonical SMILES for N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide is Cc1cc(NC(=O)C(=O)NC2COc3c(F)cc(F)cc3C2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The InChIKey is LMXBEVZNQJWXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-14-9-17(3-4-20(14)29-7-5-28(2)6-8-29)26-22(30)23(31)27-18-11-15-10-16(24)12-19(25)21(15)32-13-18/h3-4,9-10,12,18H,5-8,11,13H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide?
N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide has a molecular weight of 444.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-N'-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide is sourced from PubChem (CID 167806101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).