N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide

C26H27FN4O3 — CID 4835554

IUPACN-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide
SMILESCC(C)C(C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O
InChIInChI=1S/C26H27FN4O3/c1-15(2)21(23(32)28-14-16-8-10-17(27)11-9-16)31-24(33)26(3)22-19(12-13-30(26)25(31)34)18-6-4-5-7-20(18)29-22/h4-11,15,21,29H,12-14H2,1-3H3,(H,28,32)
InChIKeyZFAFNVNBKLMKCY-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.68
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide

N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide (PubChem CID 4835554) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide
PubChem CID4835554
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC NameN-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide
SMILESCC(C)C(C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O
InChIInChI=1S/C26H27FN4O3/c1-15(2)21(23(32)28-14-16-8-10-17(27)11-9-16)31-24(33)26(3)22-19(12-13-30(26)25(31)34)18-6-4-5-7-20(18)29-22/h4-11,15,21,29H,12-14H2,1-3H3,(H,28,32)
InChIKeyZFAFNVNBKLMKCY-UHFFFAOYSA-N
XLogP3.68
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-3-methyl-2-(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)butanamide
CID 4834724
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(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)butanamide
CID 4837078
(2S)-3-methyl-2-[(2S)-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]butanoate
CID 7092742
N-[(3-chlorophenyl)methyl]-2-(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)propanamide
CID 3249337
(2R)-4-methyl-2-[(2S)-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-(2-methylpropyl)pentanamide
CID 23309668
4-methyl-2-(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-propylpentanamide
CID 4835774
(2R)-N-butyl-4-methyl-2-[(2R)-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]pentanamide
CID 6573944
(2S)-N-(2-methoxyethyl)-4-methyl-2-[(2S)-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]pentanamide
CID 7093262
3-methyl-2-[[4-methyl-2-(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)pentanoyl]amino]butanoic acid
CID 4835510
(2S)-N-cyclopentyl-2-[(2S)-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]propanamide
CID 7091570
(2R)-2-[[(2R)-4-methyl-2-[(2S)-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]pentanoyl]amino]propanoic acid
CID 18398043
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide (CID 4835554) is N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide is CC(C)C(C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide?
The InChIKey is ZFAFNVNBKLMKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-15(2)21(23(32)28-14-16-8-10-17(27)11-9-16)31-24(33)26(3)22-19(12-13-30(26)25(31)34)18-6-4-5-7-20(18)29-22/h4-11,15,21,29H,12-14H2,1-3H3,(H,28,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide?
N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide has a molecular weight of 462.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-methyl-2-(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)butanamide is sourced from PubChem (CID 4835554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).