1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea

C28H33FN8O4 — CID 10281282

IUPAC1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCC1(C)CCCC(C)(C)N1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(-c3nn[nH]n3)c2)COc2cc(F)ccc21
InChIInChI=1S/C28H33FN8O4/c1-27(2)11-6-12-28(3,4)37(27)23(38)15-36-21-10-9-18(29)14-22(21)41-16-20(25(36)39)31-26(40)30-19-8-5-7-17(13-19)24-32-34-35-33-24/h5,7-10,13-14,20H,6,11-12,15-16H2,1-4H3,(H2,30,31,40)(H,32,33,34,35)
InChIKeyIAHTWNBBJRUHOU-UHFFFAOYSA-N
MW564.62 g/mol
LogP3.49
Rot. Bonds5

About 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea

1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 10281282) has the molecular formula C28H33FN8O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID10281282
Molecular FormulaC28H33FN8O4
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCC1(C)CCCC(C)(C)N1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(-c3nn[nH]n3)c2)COc2cc(F)ccc21
InChIInChI=1S/C28H33FN8O4/c1-27(2)11-6-12-28(3,4)37(27)23(38)15-36-21-10-9-18(29)14-22(21)41-16-20(25(36)39)31-26(40)30-19-8-5-7-17(13-19)24-32-34-35-33-24/h5,7-10,13-14,20H,6,11-12,15-16H2,1-4H3,(H2,30,31,40)(H,32,33,34,35)
InChIKeyIAHTWNBBJRUHOU-UHFFFAOYSA-N
XLogP3.49
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea (CID 10281282) is 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea is CC1(C)CCCC(C)(C)N1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(-c3nn[nH]n3)c2)COc2cc(F)ccc21.
What is the InChIKey of 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is IAHTWNBBJRUHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O4/c1-27(2)11-6-12-28(3,4)37(27)23(38)15-36-21-10-9-18(29)14-22(21)41-16-20(25(36)39)31-26(40)30-19-8-5-7-17(13-19)24-32-34-35-33-24/h5,7-10,13-14,20H,6,11-12,15-16H2,1-4H3,(H2,30,31,40)(H,32,33,34,35).
What are the key properties of 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 564.62 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-4-oxo-5-[2-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 10281282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).