(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid

C21H25FN4O5 — CID 138618895

IUPAC(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
SMILESCN1CCCCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3CC12.NCc1ccc(F)cc1
InChIInChI=1S/C14H17N3O5.C7H8FN/c1-15-4-2-3-5-17-9(15)7-16-6-8(14(21)22)11(18)12(19)10(16)13(17)20;8-7-3-1-6(5-9)2-4-7/h6,9,19H,2-5,7H2,1H3,(H,21,22);1-4H,5,9H2
InChIKeyZOWOTSOZQCVPJI-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.04
Rot. Bonds2

About (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid

(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid (PubChem CID 138618895) has the molecular formula C21H25FN4O5 and a molecular weight of 432.45 g/mol. Its IUPAC name is (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid.

Molecular Properties

Compound Name(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
PubChem CID138618895
Molecular FormulaC21H25FN4O5
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
SMILESCN1CCCCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3CC12.NCc1ccc(F)cc1
InChIInChI=1S/C14H17N3O5.C7H8FN/c1-15-4-2-3-5-17-9(15)7-16-6-8(14(21)22)11(18)12(19)10(16)13(17)20;8-7-3-1-6(5-9)2-4-7/h6,9,19H,2-5,7H2,1H3,(H,21,22);1-4H,5,9H2
InChIKeyZOWOTSOZQCVPJI-UHFFFAOYSA-N
XLogP1.04
TPSA129.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid with MolForge

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Related Compounds

11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 90799930
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
CID 91211888
(10S,15R)-6-[3-(4-fluorophenyl)propanoyl]-4-hydroxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-2,5-dione
CID 159427232
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 66594517
11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 90974568
(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 157073078
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
4-(cyclohexylmethyl)-11-hydroxy-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 140800549
3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 70368524
(3S,6R)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 102584023
(12S)-6-[3-(2,4-difluorophenyl)propanoyl]-4-hydroxy-11,12-dimethyl-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 158029932

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid?
The IUPAC name of (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid (CID 138618895) is (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid.
What is the SMILES notation for (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid?
The canonical SMILES for (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid is CN1CCCCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3CC12.NCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid?
The InChIKey is ZOWOTSOZQCVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5.C7H8FN/c1-15-4-2-3-5-17-9(15)7-16-6-8(14(21)22)11(18)12(19)10(16)13(17)20;8-7-3-1-6(5-9)2-4-7/h6,9,19H,2-5,7H2,1H3,(H,21,22);1-4H,5,9H2.
What are the key properties of (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid?
(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid is sourced from PubChem (CID 138618895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).