2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

C21H25FN4O3 — CID 126615919

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESC[C@@H]1CN(c2cc(C(=O)Nc3cncc(F)c3)c3c(n2)CCOCC3)C[C@H](C)O1
InChIInChI=1S/C21H25FN4O3/c1-13-11-26(12-14(2)29-13)20-8-18(17-3-5-28-6-4-19(17)25-20)21(27)24-16-7-15(22)9-23-10-16/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,27)/t13-,14+
InChIKeyWVUXKVJWTNYYFI-OKILXGFUSA-N
MW400.45 g/mol
LogP2.60
Rot. Bonds3

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (PubChem CID 126615919) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
PubChem CID126615919
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESC[C@@H]1CN(c2cc(C(=O)Nc3cncc(F)c3)c3c(n2)CCOCC3)C[C@H](C)O1
InChIInChI=1S/C21H25FN4O3/c1-13-11-26(12-14(2)29-13)20-8-18(17-3-5-28-6-4-19(17)25-20)21(27)24-16-7-15(22)9-23-10-16/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,27)/t13-,14+
InChIKeyWVUXKVJWTNYYFI-OKILXGFUSA-N
XLogP2.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The IUPAC name of 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) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is C[C@@H]1CN(c2cc(C(=O)Nc3cncc(F)c3)c3c(n2)CCOCC3)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The InChIKey is WVUXKVJWTNYYFI-OKILXGFUSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-13-11-26(12-14(2)29-13)20-8-18(17-3-5-28-6-4-19(17)25-20)21(27)24-16-7-15(22)9-23-10-16/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,27)/t13-,14+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(5-fluoro-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 126615919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).