6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide

C21H23FN4O3 — CID 91150039

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide
SMILESCCCNC(=O)C1C(=O)N2CCNc3c(Cc4ccc(F)cc4)cnc(c32)C1O
InChIInChI=1S/C21H23FN4O3/c1-2-7-24-20(28)15-19(27)17-18-16(23-8-9-26(18)21(15)29)13(11-25-17)10-12-3-5-14(22)6-4-12/h3-6,11,15,19,23,27H,2,7-10H2,1H3,(H,24,28)
InChIKeyUFEZZOPCFPAZHI-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.76
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide

6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide (PubChem CID 91150039) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide
PubChem CID91150039
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide
SMILESCCCNC(=O)C1C(=O)N2CCNc3c(Cc4ccc(F)cc4)cnc(c32)C1O
InChIInChI=1S/C21H23FN4O3/c1-2-7-24-20(28)15-19(27)17-18-16(23-8-9-26(18)21(15)29)13(11-25-17)10-12-3-5-14(22)6-4-12/h3-6,11,15,19,23,27H,2,7-10H2,1H3,(H,24,28)
InChIKeyUFEZZOPCFPAZHI-UHFFFAOYSA-N
XLogP1.76
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-Fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[2-(1-piperidinyl)ethyl]-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 54702923
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1H-1,5-naphthyridine-3-carboxamide
CID 58882931
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-2-hydroxypropyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 71540046
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 71716779
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2R)-3-hydroxy-2-methylpropyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 71720418
3-(4-Fluorobenzyl)-10-hydroxy-N-methyl-8-oxo-5,6-dihydro-4H,8H-pyrazino[3,2,1-de][1,5]naphthyridine-9-carboxamide
CID 54748776
3-(4-Fluorobenzyl)-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-8-oxo-5,6-dihydro-4H,8H-pyrazino[3,2,1-de][1,5]naphthyridine-9-carboxamide
CID 54748777
N-(2-Ethoxyethyl)-3-(4-fluorobenzyl)-10-hydroxy-8-oxo-5,6-dihydro-4H,8H-pyrazino[3,2,1-de][1,5]naphthyridine-9-carboxamide
CID 54748778
4-Acetyl-3-(4-fluorobenzyl)-10-hydroxy-N-(2-hydroxyethyl)-8-oxo-5,6-dihydro-4H,8H-pyrazino[3,2,1-de][1,5]naphthyridine-9-carboxamide
CID 54748779
3-(4-Fluorobenzyl)-10-hydroxy-N-(2-hydroxyethyl)-4-methyl-8-oxo-5,6-dihydro-4H,8H-pyrazino[3,2,1-de][1,5]naphthyridine-9-carboxamide
CID 54748780
3-(4-Fluorobenzyl)-11-hydroxy-N-(2-hydroxyethyl)-9-oxo-4,5,6,7-tetrahydro-9H-[1,4]diazepino[3,2,1-de][1,5]naphthyridine-10-carboxamide
CID 54748781
3-(4-Fluorobenzyl)-11-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-9-oxo-4,5,6,7-tetrahydro-9H-[1,4]diazepino[3,2,1-de][1,5]naphthyridine-10-carboxamide
CID 54748783

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide (CID 91150039) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide is CCCNC(=O)C1C(=O)N2CCNc3c(Cc4ccc(F)cc4)cnc(c32)C1O.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide?
The InChIKey is UFEZZOPCFPAZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-2-7-24-20(28)15-19(27)17-18-16(23-8-9-26(18)21(15)29)13(11-25-17)10-12-3-5-14(22)6-4-12/h3-6,11,15,19,23,27H,2,7-10H2,1H3,(H,24,28).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide?
6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-propyl-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-11-carboxamide is sourced from PubChem (CID 91150039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).