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

C28H32N4O3 — CID 110067344

IUPAC11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESO=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCc2ccncc2)OCCCCCN1
InChIInChI=1S/C28H32N4O3/c33-27-21-32(19-23-8-3-1-4-9-23)20-25-24(28(34)31-18-22-12-15-29-16-13-22)10-7-11-26(25)35-17-6-2-5-14-30-27/h1,3-4,7-13,15-16H,2,5-6,14,17-21H2,(H,30,33)(H,31,34)
InChIKeyOSGRFXQARBAATR-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.69
Rot. Bonds5

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

11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110067344) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID110067344
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESO=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCc2ccncc2)OCCCCCN1
InChIInChI=1S/C28H32N4O3/c33-27-21-32(19-23-8-3-1-4-9-23)20-25-24(28(34)31-18-22-12-15-29-16-13-22)10-7-11-26(25)35-17-6-2-5-14-30-27/h1,3-4,7-13,15-16H,2,5-6,14,17-21H2,(H,30,33)(H,31,34)
InChIKeyOSGRFXQARBAATR-UHFFFAOYSA-N
XLogP3.69
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110067344) is 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCc2ccncc2)OCCCCCN1.
What is the InChIKey of 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is OSGRFXQARBAATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c33-27-21-32(19-23-8-3-1-4-9-23)20-25-24(28(34)31-18-22-12-15-29-16-13-22)10-7-11-26(25)35-17-6-2-5-14-30-27/h1,3-4,7-13,15-16H,2,5-6,14,17-21H2,(H,30,33)(H,31,34).
What are the key properties of 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).