N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

C22H35N3O4 — CID 133073797

IUPACN-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCO)c2C1
InChIInChI=1S/C22H35N3O4/c1-17(2)9-12-25-15-19-18(22(28)24-11-13-26)7-6-8-20(19)29-14-5-3-4-10-23-21(27)16-25/h6-8,17,26H,3-5,9-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyFDJAHSRBULSCHT-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.94
Rot. Bonds6

About N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 133073797) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID133073797
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC NameN-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCO)c2C1
InChIInChI=1S/C22H35N3O4/c1-17(2)9-12-25-15-19-18(22(28)24-11-13-26)7-6-8-20(19)29-14-5-3-4-10-23-21(27)16-25/h6-8,17,26H,3-5,9-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyFDJAHSRBULSCHT-UHFFFAOYSA-N
XLogP1.94
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 133073797) is N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCO)c2C1.
What is the InChIKey of N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is FDJAHSRBULSCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-17(2)9-12-25-15-19-18(22(28)24-11-13-26)7-6-8-20(19)29-14-5-3-4-10-23-21(27)16-25/h6-8,17,26H,3-5,9-16H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 133073797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).