N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide

C20H21FN4O4 — CID 66594517

IUPACN-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCCNC1C2
InChIInChI=1S/C20H21FN4O4/c21-13-5-3-12(4-6-13)9-23-19(28)14-10-24-11-15-22-7-1-2-8-25(15)20(29)16(24)18(27)17(14)26/h3-6,10,15,22,27H,1-2,7-9,11H2,(H,23,28)
InChIKeyYCEBBDYKDNTXGX-UHFFFAOYSA-N
MW400.41 g/mol
LogP0.79
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide

N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide (PubChem CID 66594517) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
PubChem CID66594517
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC NameN-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCCNC1C2
InChIInChI=1S/C20H21FN4O4/c21-13-5-3-12(4-6-13)9-23-19(28)14-10-24-11-15-22-7-1-2-8-25(15)20(29)16(24)18(27)17(14)26/h3-6,10,15,22,27H,1-2,7-9,11H2,(H,23,28)
InChIKeyYCEBBDYKDNTXGX-UHFFFAOYSA-N
XLogP0.79
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
10-butoxy-N-[(4-fluorophenyl)methyl]-8,11-dioxo-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596578
(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
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-[(3,5-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357729
N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide
CID 68941494
N-[(4-fluorophenyl)methyl]-11-hydroxy-2-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 54713654
N-[(4-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 146357717
(3S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66596574
(3R,6S)-6-tert-butyl-N-[(4-fluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713669
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2,4,4-trimethylpentan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309787
ethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
CID 68677207

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide?
The IUPAC name of 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) is N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide is O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N1CCCCNC1C2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide?
The InChIKey is YCEBBDYKDNTXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-13-5-3-12(4-6-13)9-23-19(28)14-10-24-11-15-22-7-1-2-8-25(15)20(29)16(24)18(27)17(14)26/h3-6,10,15,22,27H,1-2,7-9,11H2,(H,23,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide?
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide has a molecular weight of 400.41 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide is sourced from PubChem (CID 66594517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).