3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide

C14H16FN5O2 — CID 134074609

IUPAC3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide
SMILESCc1nnn2c1COCC(CNC(=O)c1ccncc1F)C2
InChIInChI=1S/C14H16FN5O2/c1-9-13-8-22-7-10(6-20(13)19-18-9)4-17-14(21)11-2-3-16-5-12(11)15/h2-3,5,10H,4,6-8H2,1H3,(H,17,21)
InChIKeyKUFBGVOEDJRKOD-UHFFFAOYSA-N
MW305.31 g/mol
LogP0.70
Rot. Bonds3

About 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide

3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide (PubChem CID 134074609) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide
PubChem CID134074609
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide
SMILESCc1nnn2c1COCC(CNC(=O)c1ccncc1F)C2
InChIInChI=1S/C14H16FN5O2/c1-9-13-8-22-7-10(6-20(13)19-18-9)4-17-14(21)11-2-3-16-5-12(11)15/h2-3,5,10H,4,6-8H2,1H3,(H,17,21)
InChIKeyKUFBGVOEDJRKOD-UHFFFAOYSA-N
XLogP0.70
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide with MolForge

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Related Compounds

[3-(2-Hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone
CID 97517029
5-methyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-3-carboxamide
CID 118739431
N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]-1H-pyrrole-2-carboxamide
CID 118741076
[3-(2-Hydroxyethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742760
(3-Fluoro-4-pyridinyl)-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131643916
(3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97463457
(3-fluoro-4-pyridinyl)-[(7R)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97463458
3-fluoro-N-[(3R,4S)-4-(triazol-1-yl)oxolan-3-yl]pyridine-4-carboxamide
CID 120963493
3-fluoro-4-{3-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carbonyl}pyridine
CID 126853765
[3-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluoro-4-pyridinyl)methanone
CID 129555752
(3-fluoro-4-pyridinyl)-[(3R)-3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 129565850
(3-fluoro-4-pyridinyl)-[(3S)-3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 129565855

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide (CID 134074609) is 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide is Cc1nnn2c1COCC(CNC(=O)c1ccncc1F)C2.
What is the InChIKey of 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide?
The InChIKey is KUFBGVOEDJRKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-9-13-8-22-7-10(6-20(13)19-18-9)4-17-14(21)11-2-3-16-5-12(11)15/h2-3,5,10H,4,6-8H2,1H3,(H,17,21).
What are the key properties of 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide?
3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide has a molecular weight of 305.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 134074609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).