5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide

C27H27N5O5 — CID 159159652

IUPAC5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cc(C#CCN3CCOCC3)cnc21
InChIInChI=1S/C27H27N5O5/c1-18-24-22(14-20(16-28-24)8-5-9-32-10-12-35-13-11-32)36-17-21(25(18)33)29-26(34)27-31-30-23(37-27)15-19-6-3-2-4-7-19/h2-4,6-7,14,16,18,21H,9-13,15,17H2,1H3,(H,29,34)/t18?,21-/m0/s1
InChIKeyXMFWNQBQFSHUAI-ZYZRXSCRSA-N
MW501.54 g/mol
LogP1.60
Rot. Bonds5

About 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 159159652) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID159159652
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cc(C#CCN3CCOCC3)cnc21
InChIInChI=1S/C27H27N5O5/c1-18-24-22(14-20(16-28-24)8-5-9-32-10-12-35-13-11-32)36-17-21(25(18)33)29-26(34)27-31-30-23(37-27)15-19-6-3-2-4-7-19/h2-4,6-7,14,16,18,21H,9-13,15,17H2,1H3,(H,29,34)/t18?,21-/m0/s1
InChIKeyXMFWNQBQFSHUAI-ZYZRXSCRSA-N
XLogP1.60
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide (CID 159159652) is 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide is CC1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cc(C#CCN3CCOCC3)cnc21.
What is the InChIKey of 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is XMFWNQBQFSHUAI-ZYZRXSCRSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-18-24-22(14-20(16-28-24)8-5-9-32-10-12-35-13-11-32)36-17-21(25(18)33)29-26(34)27-31-30-23(37-27)15-19-6-3-2-4-7-19/h2-4,6-7,14,16,18,21H,9-13,15,17H2,1H3,(H,29,34)/t18?,21-/m0/s1.
What are the key properties of 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(7S)-9-methyl-3-(3-morpholin-4-ylprop-1-ynyl)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 159159652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).