11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide

C28H37N3O4 — CID 110067541

IUPAC11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
SMILESO=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCC3CCOCC3)cc2OCCCCCN1
InChIInChI=1S/C28H37N3O4/c32-27-21-31(19-23-7-3-1-4-8-23)20-25-10-9-24(17-26(25)35-14-6-2-5-13-29-27)28(33)30-18-22-11-15-34-16-12-22/h1,3-4,7-10,17,22H,2,5-6,11-16,18-21H2,(H,29,32)(H,30,33)
InChIKeyMXRNXSUDXWYUTC-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(13),14,16-triene-16-carboxamide

11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide (PubChem CID 110067541) 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(13),14,16-triene-16-carboxamide.

Molecular Properties

Compound Name11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
PubChem CID110067541
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(13),14,16-triene-16-carboxamide
SMILESO=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCC3CCOCC3)cc2OCCCCCN1
InChIInChI=1S/C28H37N3O4/c32-27-21-31(19-23-7-3-1-4-8-23)20-25-10-9-24(17-26(25)35-14-6-2-5-13-29-27)28(33)30-18-22-11-15-34-16-12-22/h1,3-4,7-10,17,22H,2,5-6,11-16,18-21H2,(H,29,32)(H,30,33)
InChIKeyMXRNXSUDXWYUTC-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(13),14,16-triene-16-carboxamide?
The IUPAC name of 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide (CID 110067541) is 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-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(13),14,16-triene-16-carboxamide?
The canonical SMILES for 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide is O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCC3CCOCC3)cc2OCCCCCN1.
What is the InChIKey of 11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?
The InChIKey is MXRNXSUDXWYUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c32-27-21-31(19-23-7-3-1-4-8-23)20-25-10-9-24(17-26(25)35-14-6-2-5-13-29-27)28(33)30-18-22-11-15-34-16-12-22/h1,3-4,7-10,17,22H,2,5-6,11-16,18-21H2,(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(13),14,16-triene-16-carboxamide?
11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-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(13),14,16-triene-16-carboxamide is sourced from PubChem (CID 110067541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).