N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide

C28H23FN4O4 — CID 6570708

IUPACN-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)Nc4ccc(F)cc4)cc2)C(=O)[C@]31C
InChIInChI=1S/C28H23FN4O4/c1-28-24-21(22-15-20(37-2)11-12-23(22)31-24)13-14-32(28)27(36)33(26(28)35)19-9-3-16(4-10-19)25(34)30-18-7-5-17(29)6-8-18/h3-12,15,31H,13-14H2,1-2H3,(H,30,34)/t28-/m0/s1
InChIKeyJQMVEAWHFSIZSP-NDEPHWFRSA-N
MW498.51 g/mol
LogP4.81
Rot. Bonds4

About N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide

N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide (PubChem CID 6570708) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
PubChem CID6570708
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC NameN-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)Nc4ccc(F)cc4)cc2)C(=O)[C@]31C
InChIInChI=1S/C28H23FN4O4/c1-28-24-21(22-15-20(37-2)11-12-23(22)31-24)13-14-32(28)27(36)33(26(28)35)19-9-3-16(4-10-19)25(34)30-18-7-5-17(29)6-8-18/h3-12,15,31H,13-14H2,1-2H3,(H,30,34)/t28-/m0/s1
InChIKeyJQMVEAWHFSIZSP-NDEPHWFRSA-N
XLogP4.81
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide with MolForge

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Related Compounds

4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-phenoxyphenyl)benzamide
CID 3509444
4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide
CID 40872607
(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 163156604
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 5112316
(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 7091133
methyl 4,5-dimethoxy-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzoate
CID 6570979
4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714
N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide
CID 3678141
2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide
CID 3749392
N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3793384
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoic acid
CID 3801996
N-[3-(dimethylamino)propyl]-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide
CID 5129868

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide (CID 6570708) is N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)Nc4ccc(F)cc4)cc2)C(=O)[C@]31C.
What is the InChIKey of N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide?
The InChIKey is JQMVEAWHFSIZSP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23FN4O4/c1-28-24-21(22-15-20(37-2)11-12-23(22)31-24)13-14-32(28)27(36)33(26(28)35)19-9-3-16(4-10-19)25(34)30-18-7-5-17(29)6-8-18/h3-12,15,31H,13-14H2,1-2H3,(H,30,34)/t28-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide?
N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide has a molecular weight of 498.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide is sourced from PubChem (CID 6570708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).