N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

C25H25FN4O4 — CID 130400210

IUPACN-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=CN2CC3NCCN3C(=O)C2=C(OCc2ccccc2)C1O
InChIInChI=1S/C25H25FN4O4/c26-18-8-6-16(7-9-18)12-28-24(32)19-13-29-14-20-27-10-11-30(20)25(33)21(29)23(22(19)31)34-15-17-4-2-1-3-5-17/h1-9,13,20,22,27,31H,10-12,14-15H2,(H,28,32)
InChIKeyITWINELJEZCFTQ-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.20
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 130400210) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID130400210
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC NameN-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1=CN2CC3NCCN3C(=O)C2=C(OCc2ccccc2)C1O
InChIInChI=1S/C25H25FN4O4/c26-18-8-6-16(7-9-18)12-28-24(32)19-13-29-14-20-27-10-11-30(20)25(33)21(29)23(22(19)31)34-15-17-4-2-1-3-5-17/h1-9,13,20,22,27,31H,10-12,14-15H2,(H,28,32)
InChIKeyITWINELJEZCFTQ-UHFFFAOYSA-N
XLogP1.20
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

12,12-difluoro-5-hydroxy-8-oxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 166862533
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
3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid
CID 146554777
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
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 59600570
5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylic acid
CID 152765811
N-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-4-oxo-5-phenylmethoxy-1H-pyridine-3-carboxamide
CID 59600586
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
2-[(4-fluorophenyl)methoxy]-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 24551331
(4S)-4-benzyl-8-hydroxy-2-(2-methoxyethyl)-1-oxo-9-phenylmethoxy-4,8-dihydro-3H-pyrido[1,2-a]pyrazine-7-carboxylic acid
CID 155248130
N-[(4-fluorophenyl)methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7478807

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (CID 130400210) is N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is O=C(NCc1ccc(F)cc1)C1=CN2CC3NCCN3C(=O)C2=C(OCc2ccccc2)C1O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is ITWINELJEZCFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c26-18-8-6-16(7-9-18)12-28-24(32)19-13-29-14-20-27-10-11-30(20)25(33)21(29)23(22(19)31)34-15-17-4-2-1-3-5-17/h1-9,13,20,22,27,31H,10-12,14-15H2,(H,28,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 130400210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).