1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide

C21H17FN6O2 — CID 130299214

IUPAC1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@H]1COc2cccnc2-n2ccnc21)c1nn(Cc2ccccc2)cc1F
InChIInChI=1S/C21H17FN6O2/c22-15-12-27(11-14-5-2-1-3-6-14)26-18(15)21(29)25-16-13-30-17-7-4-8-23-20(17)28-10-9-24-19(16)28/h1-10,12,16H,11,13H2,(H,25,29)/t16-/m0/s1
InChIKeyBXFCSUUSBZDJEL-INIZCTEOSA-N
MW404.41 g/mol
LogP2.51
Rot. Bonds4

About 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide

1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide (PubChem CID 130299214) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide
PubChem CID130299214
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@H]1COc2cccnc2-n2ccnc21)c1nn(Cc2ccccc2)cc1F
InChIInChI=1S/C21H17FN6O2/c22-15-12-27(11-14-5-2-1-3-6-14)26-18(15)21(29)25-16-13-30-17-7-4-8-23-20(17)28-10-9-24-19(16)28/h1-10,12,16H,11,13H2,(H,25,29)/t16-/m0/s1
InChIKeyBXFCSUUSBZDJEL-INIZCTEOSA-N
XLogP2.51
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide with MolForge

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Related Compounds

5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381454
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381553
5-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414844
4-N-(2-fluoroethyl)-5-N-[(7R)-2-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414990
(2S)-1-[2-(4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
CID 168293682
N-[(2,6-difluorophenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide
CID 137640915
8-[(2,6-difluorobenzyl)oxy]-N-{(2R)-2-[2-(difluoromethyl)-2H-tetrazol-5-yl]-1-hydroxypropan-2-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 74763521
1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130298917
4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299001
1-benzyl-5-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299023
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide
CID 130299071
1-[(2-cyanophenyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299181

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide (CID 130299214) is 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide is O=C(N[C@H]1COc2cccnc2-n2ccnc21)c1nn(Cc2ccccc2)cc1F.
What is the InChIKey of 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide?
The InChIKey is BXFCSUUSBZDJEL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17FN6O2/c22-15-12-27(11-14-5-2-1-3-6-14)26-18(15)21(29)25-16-13-30-17-7-4-8-23-20(17)28-10-9-24-19(16)28/h1-10,12,16H,11,13H2,(H,25,29)/t16-/m0/s1.
What are the key properties of 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide?
1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide has a molecular weight of 404.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).