N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide

C21H28FN5O2 — CID 118439976

IUPACN-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnc2nc1NCCCC(O)CCCCCN2
InChIInChI=1S/C21H28FN5O2/c22-16-9-7-15(8-10-16)13-25-20(29)18-14-26-21-24-11-3-1-2-5-17(28)6-4-12-23-19(18)27-21/h7-10,14,17,28H,1-6,11-13H2,(H,25,29)(H2,23,24,26,27)
InChIKeyYHMGOBNDJFRITK-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.08
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide

N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide (PubChem CID 118439976) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
PubChem CID118439976
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC NameN-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnc2nc1NCCCC(O)CCCCCN2
InChIInChI=1S/C21H28FN5O2/c22-16-9-7-15(8-10-16)13-25-20(29)18-14-26-21-24-11-3-1-2-5-17(28)6-4-12-23-19(18)27-21/h7-10,14,17,28H,1-6,11-13H2,(H,25,29)(H2,23,24,26,27)
InChIKeyYHMGOBNDJFRITK-UHFFFAOYSA-N
XLogP3.08
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
CID 123423727
9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide
CID 123722340
6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
CID 118439981
N-[(4-fluorophenyl)methyl]-4-methyl-2-piperidin-4-ylpyrimidine-5-carboxamide
CID 110082218
6-N-cyclohexyl-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109095286
2-(cyclopentylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109249735
11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide
CID 161488587
N-[(4-fluorophenyl)methyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92639751
2-[(2R)-1-cyclopentylpiperidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639674
N-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247725
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55755699
5-(cycloheptylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide (CID 118439976) is N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide is O=C(NCc1ccc(F)cc1)c1cnc2nc1NCCCC(O)CCCCCN2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide?
The InChIKey is YHMGOBNDJFRITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c22-16-9-7-15(8-10-16)13-25-20(29)18-14-26-21-24-11-3-1-2-5-17(28)6-4-12-23-19(18)27-21/h7-10,14,17,28H,1-6,11-13H2,(H,25,29)(H2,23,24,26,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide?
N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.08, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide is sourced from PubChem (CID 118439976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).