12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

C23H26F3N5O2 — CID 66661193

IUPAC12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESCNCCCNC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)c3c2N(C1)CC(F)(F)CN3
InChIInChI=1S/C23H26F3N5O2/c1-27-7-2-8-28-22(33)17-11-31-13-23(25,26)12-30-18-15(9-14-3-5-16(24)6-4-14)10-29-19(20(18)31)21(17)32/h3-6,10,27,30,32H,2,7-9,11-13H2,1H3,(H,28,33)
InChIKeyVUBICRGSOUULST-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.69
Rot. Bonds7

About 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (PubChem CID 66661193) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.

Molecular Properties

Compound Name12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
PubChem CID66661193
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESCNCCCNC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)c3c2N(C1)CC(F)(F)CN3
InChIInChI=1S/C23H26F3N5O2/c1-27-7-2-8-28-22(33)17-11-31-13-23(25,26)12-30-18-15(9-14-3-5-16(24)6-4-14)10-29-19(20(18)31)21(17)32/h3-6,10,27,30,32H,2,7-9,11-13H2,1H3,(H,28,33)
InChIKeyVUBICRGSOUULST-UHFFFAOYSA-N
XLogP2.69
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
CID 54748795
12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
CID 59158422
12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[1-(hydroxymethyl)cyclobutyl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
CID 162559242
12,12-difluoro-8-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-N,N-dimethyl-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
CID 59158278
N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 90302353
6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
CID 54748852
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
5-(4-fluorophenyl)-N-[3-(methylamino)propyl]thiophene-2-carboxamide;hydrochloride
CID 119429577
3-N,3-N-diethyl-6-[(4-fluorophenyl)methyl]-12-hydroxy-11-N-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3,11-dicarboxamide
CID 90994002
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-methoxyethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
CID 66661446
2-(4-fluorophenoxy)-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119429392
6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxy-2-methylpropyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
CID 54748777

Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The IUPAC name of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (CID 66661193) is 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.
What is the SMILES notation for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The canonical SMILES for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is CNCCCNC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)c3c2N(C1)CC(F)(F)CN3.
What is the InChIKey of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The InChIKey is VUBICRGSOUULST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-27-7-2-8-28-22(33)17-11-31-13-23(25,26)12-30-18-15(9-14-3-5-16(24)6-4-14)10-29-19(20(18)31)21(17)32/h3-6,10,27,30,32H,2,7-9,11-13H2,1H3,(H,28,33).
What are the key properties of 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(methylamino)propyl]-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is sourced from PubChem (CID 66661193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).