11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

C28H37N3O4 — CID 110067348

IUPAC11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESO=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCC2CCOCC2)OCCCCCN1
InChIInChI=1S/C28H37N3O4/c32-27-21-31(19-23-8-3-1-4-9-23)20-25-24(28(33)30-18-22-12-16-34-17-13-22)10-7-11-26(25)35-15-6-2-5-14-29-27/h1,3-4,7-11,22H,2,5-6,12-21H2,(H,29,32)(H,30,33)
InChIKeyBXIBSCXEGLHYOM-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.52
Rot. Bonds5

About 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110067348) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID110067348
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESO=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCC2CCOCC2)OCCCCCN1
InChIInChI=1S/C28H37N3O4/c32-27-21-31(19-23-8-3-1-4-9-23)20-25-24(28(33)30-18-22-12-16-34-17-13-22)10-7-11-26(25)35-15-6-2-5-14-29-27/h1,3-4,7-11,22H,2,5-6,12-21H2,(H,29,32)(H,30,33)
InChIKeyBXIBSCXEGLHYOM-UHFFFAOYSA-N
XLogP3.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110067348) is 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCC2CCOCC2)OCCCCCN1.
What is the InChIKey of 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is BXIBSCXEGLHYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c32-27-21-31(19-23-8-3-1-4-9-23)20-25-24(28(33)30-18-22-12-16-34-17-13-22)10-7-11-26(25)35-15-6-2-5-14-29-27/h1,3-4,7-11,22H,2,5-6,12-21H2,(H,29,32)(H,30,33).
What are the key properties of 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).