N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide

C31H29N3O6 — CID 44532509

IUPACN-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1OCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIInChI=1S/C31H29N3O6/c1-20(35)32-26-7-3-5-9-29(26)38-19-25-17-23-16-21(10-11-28(23)40-25)30(36)33-14-12-24(13-15-33)34-27-8-4-2-6-22(27)18-39-31(34)37/h2-11,16-17,24H,12-15,18-19H2,1H3,(H,32,35)
InChIKeyAXPRNBZBYBRPLL-UHFFFAOYSA-N
MW539.59 g/mol
LogP5.73
Rot. Bonds6

About N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide

N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide (PubChem CID 44532509) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide
PubChem CID44532509
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC NameN-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1OCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIInChI=1S/C31H29N3O6/c1-20(35)32-26-7-3-5-9-29(26)38-19-25-17-23-16-21(10-11-28(23)40-25)30(36)33-14-12-24(13-15-33)34-27-8-4-2-6-22(27)18-39-31(34)37/h2-11,16-17,24H,12-15,18-19H2,1H3,(H,32,35)
InChIKeyAXPRNBZBYBRPLL-UHFFFAOYSA-N
XLogP5.73
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide?
The IUPAC name of N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide (CID 44532509) is N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide.
What is the SMILES notation for N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide?
The canonical SMILES for N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide is CC(=O)Nc1ccccc1OCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1.
What is the InChIKey of N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide?
The InChIKey is AXPRNBZBYBRPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-20(35)32-26-7-3-5-9-29(26)38-19-25-17-23-16-21(10-11-28(23)40-25)30(36)33-14-12-24(13-15-33)34-27-8-4-2-6-22(27)18-39-31(34)37/h2-11,16-17,24H,12-15,18-19H2,1H3,(H,32,35).
What are the key properties of N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide?
N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide has a molecular weight of 539.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]-1-benzofuran-2-yl]methoxy]phenyl]acetamide is sourced from PubChem (CID 44532509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).