2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

C33H39N3O4 — CID 110067682

IUPAC2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
SMILESCC1Cc2cc(CNC(=O)Cc3ccc4c(c3)CN(Cc3ccccc3)CC(=O)NCCCCCO4)ccc2O1
InChIInChI=1S/C33H39N3O4/c1-24-16-28-18-27(11-13-31(28)40-24)20-35-32(37)19-26-10-12-30-29(17-26)22-36(21-25-8-4-2-5-9-25)23-33(38)34-14-6-3-7-15-39-30/h2,4-5,8-13,17-18,24H,3,6-7,14-16,19-23H2,1H3,(H,34,38)(H,35,37)
InChIKeyCLTQZMOTEVPDNA-UHFFFAOYSA-N
MW541.69 g/mol
LogP4.55
Rot. Bonds6

About 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide (PubChem CID 110067682) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
PubChem CID110067682
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
SMILESCC1Cc2cc(CNC(=O)Cc3ccc4c(c3)CN(Cc3ccccc3)CC(=O)NCCCCCO4)ccc2O1
InChIInChI=1S/C33H39N3O4/c1-24-16-28-18-27(11-13-31(28)40-24)20-35-32(37)19-26-10-12-30-29(17-26)22-36(21-25-8-4-2-5-9-25)23-33(38)34-14-6-3-7-15-39-30/h2,4-5,8-13,17-18,24H,3,6-7,14-16,19-23H2,1H3,(H,34,38)(H,35,37)
InChIKeyCLTQZMOTEVPDNA-UHFFFAOYSA-N
XLogP4.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide?
The IUPAC name of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide (CID 110067682) is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide?
The canonical SMILES for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide is CC1Cc2cc(CNC(=O)Cc3ccc4c(c3)CN(Cc3ccccc3)CC(=O)NCCCCCO4)ccc2O1.
What is the InChIKey of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide?
The InChIKey is CLTQZMOTEVPDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-24-16-28-18-27(11-13-31(28)40-24)20-35-32(37)19-26-10-12-30-29(17-26)22-36(21-25-8-4-2-5-9-25)23-33(38)34-14-6-3-7-15-39-30/h2,4-5,8-13,17-18,24H,3,6-7,14-16,19-23H2,1H3,(H,34,38)(H,35,37).
What are the key properties of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide?
2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide has a molecular weight of 541.69 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide is sourced from PubChem (CID 110067682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).