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

C30H42FN3O3 — CID 133073665

IUPACN-[2-(2-fluorophenyl)-2-methylpropyl]-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)NCC(C)(C)c3ccccc3F)c2C1
InChIInChI=1S/C30H42FN3O3/c1-22(2)15-17-34-19-24-23(29(36)33-21-30(3,4)25-12-6-7-13-26(25)31)11-10-14-27(24)37-18-9-5-8-16-32-28(35)20-34/h6-7,10-14,22H,5,8-9,15-21H2,1-4H3,(H,32,35)(H,33,36)
InChIKeySLOXRGQZQWMQFB-UHFFFAOYSA-N
MW511.68 g/mol
LogP5.06
Rot. Bonds7

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

N-[2-(2-fluorophenyl)-2-methylpropyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 133073665) has the molecular formula C30H42FN3O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-2-methylpropyl]-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-(2-fluorophenyl)-2-methylpropyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID133073665
Molecular FormulaC30H42FN3O3
Molecular Weight511.68 g/mol
Exact Mass511.32
IUPAC NameN-[2-(2-fluorophenyl)-2-methylpropyl]-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)NCC(C)(C)c3ccccc3F)c2C1
InChIInChI=1S/C30H42FN3O3/c1-22(2)15-17-34-19-24-23(29(36)33-21-30(3,4)25-12-6-7-13-26(25)31)11-10-14-27(24)37-18-9-5-8-16-32-28(35)20-34/h6-7,10-14,22H,5,8-9,15-21H2,1-4H3,(H,32,35)(H,33,36)
InChIKeySLOXRGQZQWMQFB-UHFFFAOYSA-N
XLogP5.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-2-methylpropyl]-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-(2-fluorophenyl)-2-methylpropyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 133073665) is N-[2-(2-fluorophenyl)-2-methylpropyl]-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-(2-fluorophenyl)-2-methylpropyl]-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-(2-fluorophenyl)-2-methylpropyl]-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)NCC(C)(C)c3ccccc3F)c2C1.
What is the InChIKey of N-[2-(2-fluorophenyl)-2-methylpropyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is SLOXRGQZQWMQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O3/c1-22(2)15-17-34-19-24-23(29(36)33-21-30(3,4)25-12-6-7-13-26(25)31)11-10-14-27(24)37-18-9-5-8-16-32-28(35)20-34/h6-7,10-14,22H,5,8-9,15-21H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of N-[2-(2-fluorophenyl)-2-methylpropyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
N-[2-(2-fluorophenyl)-2-methylpropyl]-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 511.68 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-2-methylpropyl]-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 133073665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).