N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide

C23H29FN4O4S — CID 118306484

IUPACN-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide
SMILESCSCCCN1CCCN2C(=O)C3=C(O)C(=O)C(C(=O)NCc4ccc(F)cc4)CN3CC12
InChIInChI=1S/C23H29FN4O4S/c1-33-11-3-9-26-8-2-10-28-18(26)14-27-13-17(20(29)21(30)19(27)23(28)32)22(31)25-12-15-4-6-16(24)7-5-15/h4-7,17-18,30H,2-3,8-14H2,1H3,(H,25,31)
InChIKeyPRRKWRNKGVNZOF-UHFFFAOYSA-N
MW476.57 g/mol
LogP1.34
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide

N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide (PubChem CID 118306484) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide
PubChem CID118306484
Molecular FormulaC23H29FN4O4S
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC NameN-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide
SMILESCSCCCN1CCCN2C(=O)C3=C(O)C(=O)C(C(=O)NCc4ccc(F)cc4)CN3CC12
InChIInChI=1S/C23H29FN4O4S/c1-33-11-3-9-26-8-2-10-28-18(26)14-27-13-17(20(29)21(30)19(27)23(28)32)22(31)25-12-15-4-6-16(24)7-5-15/h4-7,17-18,30H,2-3,8-14H2,1H3,(H,25,31)
InChIKeyPRRKWRNKGVNZOF-UHFFFAOYSA-N
XLogP1.34
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 99748836
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
N-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 45245237
N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45217294
4-fluoro-N-[[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methyl]benzamide
CID 42285901
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-9,12-dioxo-11-phenoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71597605
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95086065
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
N-[(4-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594335
N-[(4-fluorophenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46344989

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide (CID 118306484) is N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide is CSCCCN1CCCN2C(=O)C3=C(O)C(=O)C(C(=O)NCc4ccc(F)cc4)CN3CC12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide?
The InChIKey is PRRKWRNKGVNZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-33-11-3-9-26-8-2-10-28-18(26)14-27-13-17(20(29)21(30)19(27)23(28)32)22(31)25-12-15-4-6-16(24)7-5-15/h4-7,17-18,30H,2-3,8-14H2,1H3,(H,25,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide?
N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-11-hydroxy-4-(3-methylsulfanylpropyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradec-10-ene-13-carboxamide is sourced from PubChem (CID 118306484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).