N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide

C17H16FN5O2 — CID 118741074

IUPACN-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1Cn2nnc(-c3cccc(F)c3)c2CO1)c1ccc[nH]1
InChIInChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)16-15-10-25-13(9-23(15)22-21-16)8-20-17(24)14-5-2-6-19-14/h1-7,13,19H,8-10H2,(H,20,24)
InChIKeyGOSDOCAHNROMTJ-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.74
Rot. Bonds4

About N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide

N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 118741074) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID118741074
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC NameN-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1Cn2nnc(-c3cccc(F)c3)c2CO1)c1ccc[nH]1
InChIInChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)16-15-10-25-13(9-23(15)22-21-16)8-20-17(24)14-5-2-6-19-14/h1-7,13,19H,8-10H2,(H,20,24)
InChIKeyGOSDOCAHNROMTJ-UHFFFAOYSA-N
XLogP1.74
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 73437699
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,3-difluorophenyl)-5-fluoropicolinamide
CID 73438413
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-6-(2,5-difluorophenyl)-5-fluoropicolinamide
CID 86713895
1-methyl-N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]pyrrole-2-carboxamide
CID 137637459
N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]-1H-pyrrole-2-carboxamide
CID 137644884
N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
CID 118741066
N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
CID 118741070
N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
CID 118741077
1-methyl-N-[(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]pyrrole-2-carboxamide
CID 118741080
[1-(3-fluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl 1H-indole-2-carboxylate
CID 177651134
5-(4-{6-Phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl}piperazine-1-carbonyl)-1H-indole
CID 87053541
4-(4-{6-Phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl}piperazine-1-carbonyl)-1H-indole
CID 87053578

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide (CID 118741074) is N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide is O=C(NCC1Cn2nnc(-c3cccc(F)c3)c2CO1)c1ccc[nH]1.
What is the InChIKey of N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GOSDOCAHNROMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)16-15-10-25-13(9-23(15)22-21-16)8-20-17(24)14-5-2-6-19-14/h1-7,13,19H,8-10H2,(H,20,24).
What are the key properties of N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide?
N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 341.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118741074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).