1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone

C21H25FN4O2 — CID 160981989

IUPAC1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone
SMILESCc1cnc(CC(=O)c2cc(N3CCC(F)CC3)nc3c2CCOCC3)cn1
InChIInChI=1S/C21H25FN4O2/c1-14-12-24-16(13-23-14)10-20(27)18-11-21(26-6-2-15(22)3-7-26)25-19-5-9-28-8-4-17(18)19/h11-13,15H,2-10H2,1H3
InChIKeySZQDNCRCGPEGLD-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.66
Rot. Bonds4

About 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone

1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone (PubChem CID 160981989) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone
PubChem CID160981989
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone
SMILESCc1cnc(CC(=O)c2cc(N3CCC(F)CC3)nc3c2CCOCC3)cn1
InChIInChI=1S/C21H25FN4O2/c1-14-12-24-16(13-23-14)10-20(27)18-11-21(26-6-2-15(22)3-7-26)25-19-5-9-28-8-4-17(18)19/h11-13,15H,2-10H2,1H3
InChIKeySZQDNCRCGPEGLD-UHFFFAOYSA-N
XLogP2.66
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone with MolForge

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Related Compounds

2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617514
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617517
2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid
CID 126620481
ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609730
N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 135210439
N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126600670
[4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate
CID 148558205
methyl 2-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609728
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126615919
[4-(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95799249
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]oxolane-2-carboxamide
CID 121137175
4-ethyl-N,N-dimethyl-6-[4-[(5-methylpyrazin-2-yl)methylamino]piperidin-1-yl]pyrimidin-2-amine
CID 72897517

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone?
The IUPAC name of 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone (CID 160981989) is 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone.
What is the SMILES notation for 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone?
The canonical SMILES for 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone is Cc1cnc(CC(=O)c2cc(N3CCC(F)CC3)nc3c2CCOCC3)cn1.
What is the InChIKey of 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone?
The InChIKey is SZQDNCRCGPEGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14-12-24-16(13-23-14)10-20(27)18-11-21(26-6-2-15(22)3-7-26)25-19-5-9-28-8-4-17(18)19/h11-13,15H,2-10H2,1H3.
What are the key properties of 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone?
1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone has a molecular weight of 384.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone is sourced from PubChem (CID 160981989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).