2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

C21H25FN4O2 — CID 126617514

IUPAC2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESCc1cncc(NC(=O)c2cc(N3CCC(F)CC3)nc3c2CCOCC3)c1
InChIInChI=1S/C21H25FN4O2/c1-14-10-16(13-23-12-14)24-21(27)18-11-20(26-6-2-15(22)3-7-26)25-19-5-9-28-8-4-17(18)19/h10-13,15H,2-9H2,1H3,(H,24,27)
InChIKeyPODQGXGUKCPNKP-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.09
Rot. Bonds3

About 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (PubChem CID 126617514) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
PubChem CID126617514
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESCc1cncc(NC(=O)c2cc(N3CCC(F)CC3)nc3c2CCOCC3)c1
InChIInChI=1S/C21H25FN4O2/c1-14-10-16(13-23-12-14)24-21(27)18-11-20(26-6-2-15(22)3-7-26)25-19-5-9-28-8-4-17(18)19/h10-13,15H,2-9H2,1H3,(H,24,27)
InChIKeyPODQGXGUKCPNKP-UHFFFAOYSA-N
XLogP3.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617517
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
N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 135210439
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-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126600670
N-(3-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 135210465
N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617547
2-(2,6-dimethylmorpholin-4-yl)-N-(6-methoxypyridazin-3-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 145261252
2-amino-N-(5-methyl-3-pyridinyl)-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120800459
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The IUPAC name of 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (CID 126617514) is 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is Cc1cncc(NC(=O)c2cc(N3CCC(F)CC3)nc3c2CCOCC3)c1.
What is the InChIKey of 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The InChIKey is PODQGXGUKCPNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14-10-16(13-23-12-14)24-21(27)18-11-20(26-6-2-15(22)3-7-26)25-19-5-9-28-8-4-17(18)19/h10-13,15H,2-9H2,1H3,(H,24,27).
What are the key properties of 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 126617514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).